(1R,2S,4aR,4bR,7S,9R,10aR)-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

C20H32O4 — CID 163072021

IUPAC(1R,2S,4aR,4bR,7S,9R,10aR)-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
SMILESC=C(CO)[C@@H]1C=C2[C@H](O)C[C@H]3[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32O4/c1-12(10-21)13-4-5-15-14(8-13)16(23)9-17-19(15,2)7-6-18(24)20(17,3)11-22/h8,13,15-18,21-24H,1,4-7,9-11H2,2-3H3/t13-,15-,16+,17+,18-,19+,20-/m0/s1
InChIKeyYKSOUKMSKAWWQG-ULBBQPHTSA-N
MW336.47 g/mol
LogP2.03
Rot. Bonds3

About (1R,2S,4aR,4bR,7S,9R,10aR)-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

(1R,2S,4aR,4bR,7S,9R,10aR)-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 (PubChem CID 163072021) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R,2S,4aR,4bR,7S,9R,10aR)-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.

Molecular Properties

Compound Name(1R,2S,4aR,4bR,7S,9R,10aR)-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
PubChem CID163072021
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1R,2S,4aR,4bR,7S,9R,10aR)-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
SMILESC=C(CO)[C@@H]1C=C2[C@H](O)C[C@H]3[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32O4/c1-12(10-21)13-4-5-15-14(8-13)16(23)9-17-19(15,2)7-6-18(24)20(17,3)11-22/h8,13,15-18,21-24H,1,4-7,9-11H2,2-3H3/t13-,15-,16+,17+,18-,19+,20-/m0/s1
InChIKeyYKSOUKMSKAWWQG-ULBBQPHTSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aR,4bR,7S,9R,10aR)-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?
The IUPAC name of (1R,2S,4aR,4bR,7S,9R,10aR)-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 (CID 163072021) is (1R,2S,4aR,4bR,7S,9R,10aR)-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.
What is the SMILES notation for (1R,2S,4aR,4bR,7S,9R,10aR)-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?
The canonical SMILES for (1R,2S,4aR,4bR,7S,9R,10aR)-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 is C=C(CO)[C@@H]1C=C2[C@H](O)C[C@H]3[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@H]2CC1.
What is the InChIKey of (1R,2S,4aR,4bR,7S,9R,10aR)-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?
The InChIKey is YKSOUKMSKAWWQG-ULBBQPHTSA-N. The full InChI is InChI=1S/C20H32O4/c1-12(10-21)13-4-5-15-14(8-13)16(23)9-17-19(15,2)7-6-18(24)20(17,3)11-22/h8,13,15-18,21-24H,1,4-7,9-11H2,2-3H3/t13-,15-,16+,17+,18-,19+,20-/m0/s1.
What are the key properties of (1R,2S,4aR,4bR,7S,9R,10aR)-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?
(1R,2S,4aR,4bR,7S,9R,10aR)-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 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 (1R,2S,4aR,4bR,7S,9R,10aR)-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 is sourced from PubChem (CID 163072021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).