 Home > Encyclopedia > (2S)-2-[(E,3R)-3-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylbutane-1,2,3-triol

(2S)-2-[(E,3R)-3-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylbutane-1,2,3-triol

(2S)-2-[(E,3R)-3-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylbutane-1,2,3-triol structure

CAS No:
103305-10-8
Formula:
C28H44O5
Chemical Name:
(2S)-2-[(E,3R)-3-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylbutane-1,2,3-triol
Synonyms:
1,24,25,28-Tetrahydroxyvitamin D2; 1,24,25,28-Tetrahydroxyergocalciferol;

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(2S)-2-[(E,3R)-3-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylbutane-1,2,3-triol Basic Attributes

Molecular Weight：

460.64600

Exact Mass：

460.31887450

Characteristics

PSA：

101.15000

XLogP3：

3.81400

Density：

1.16g/cm3

Boiling Point：

655.3ºC

Flash Point：

278.1ºC

Refractive Index：

1.58

Vapor Pressure：

5.94E-20mmHg at 25°C

Drug Information

MeSH Entry Terms：

1,24,25,28-tetrahydroxyergocalciferol

Computed Properties

Molecular Weight:460.6
XLogP3:2.6
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:6
Exact Mass:460.31887450
Monoisotopic Mass:460.31887450
Topological Polar Surface Area:101
Heavy Atom Count:33
Complexity:824
Defined Atom Stereocenter Count:7
Defined Bond Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of (2S)-2-[(E,3R)-3-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylbutane-1,2,3-triol

Basic Attributes
Characteristics
Drug Information
Computed Properties

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