(1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol

C20H32O4 — CID 71530219

IUPAC(1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol
SMILESC=C(CO)[C@H]1CC2=CC[C@@H]3[C@@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H32O4/c1-12(10-21)14-8-13-4-5-17-19(2,15(13)9-16(14)23)7-6-18(24)20(17,3)11-22/h4,14-18,21-24H,1,5-11H2,2-3H3/t14-,15-,16+,17+,18-,19+,20-/m1/s1
InChIKeyVJVZOSZFDKSLNA-KSLKBLKXSA-N
MW336.47 g/mol
LogP2.03
Rot. Bonds3

About (1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol

(1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol (PubChem CID 71530219) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol.

Molecular Properties

Compound Name(1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol
PubChem CID71530219
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol
SMILESC=C(CO)[C@H]1CC2=CC[C@@H]3[C@@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H32O4/c1-12(10-21)14-8-13-4-5-17-19(2,15(13)9-16(14)23)7-6-18(24)20(17,3)11-22/h4,14-18,21-24H,1,5-11H2,2-3H3/t14-,15-,16+,17+,18-,19+,20-/m1/s1
InChIKeyVJVZOSZFDKSLNA-KSLKBLKXSA-N
XLogP2.03
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 71530218
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(1R,2S,4aR,4bS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
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(3S,6S,7S,8S,11R,12S,15S,16R,19R,20S,21R)-7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
CID 162941891
7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
CID 162941885
1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-2,9-diol
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7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
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(3S,6R,7R,8S,11S,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
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(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol?
The IUPAC name of (1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol (CID 71530219) is (1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol.
What is the SMILES notation for (1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol?
The canonical SMILES for (1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol is C=C(CO)[C@H]1CC2=CC[C@@H]3[C@@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@@H]1O.
What is the InChIKey of (1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol?
The InChIKey is VJVZOSZFDKSLNA-KSLKBLKXSA-N. The full InChI is InChI=1S/C20H32O4/c1-12(10-21)14-8-13-4-5-17-19(2,15(13)9-16(14)23)7-6-18(24)20(17,3)11-22/h4,14-18,21-24H,1,5-11H2,2-3H3/t14-,15-,16+,17+,18-,19+,20-/m1/s1.
What are the key properties of (1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol?
(1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol has a molecular weight of 336.47 g/mol, XLogP of 2.03, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol is sourced from PubChem (CID 71530219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).