(9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol

C20H30O2 — CID 69493041

IUPAC(9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
SMILESCC1=C2[C@@H](CC[C@@]3(C)[C@H]2CCC3(O)O)[C@@]2(C)C=CCCC2C1
InChIInChI=1S/C20H30O2/c1-13-12-14-6-4-5-9-18(14,2)15-7-10-19(3)16(17(13)15)8-11-20(19,21)22/h5,9,14-16,21-22H,4,6-8,10-12H2,1-3H3/t14?,15-,16+,18+,19+/m1/s1
InChIKeyOPIOKJBOMMLTBC-ZIKSQYSGSA-N
MW302.46 g/mol
LogP4.19
Rot. Bonds

About (9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol

(9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol (PubChem CID 69493041) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol.

Molecular Properties

Compound Name(9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
PubChem CID69493041
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
SMILESCC1=C2[C@@H](CC[C@@]3(C)[C@H]2CCC3(O)O)[C@@]2(C)C=CCCC2C1
InChIInChI=1S/C20H30O2/c1-13-12-14-6-4-5-9-18(14,2)15-7-10-19(3)16(17(13)15)8-11-20(19,21)22/h5,9,14-16,21-22H,4,6-8,10-12H2,1-3H3/t14?,15-,16+,18+,19+/m1/s1
InChIKeyOPIOKJBOMMLTBC-ZIKSQYSGSA-N
XLogP4.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The IUPAC name of (9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol (CID 69493041) is (9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol.
What is the SMILES notation for (9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The canonical SMILES for (9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol is CC1=C2[C@@H](CC[C@@]3(C)[C@H]2CCC3(O)O)[C@@]2(C)C=CCCC2C1.
What is the InChIKey of (9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The InChIKey is OPIOKJBOMMLTBC-ZIKSQYSGSA-N. The full InChI is InChI=1S/C20H30O2/c1-13-12-14-6-4-5-9-18(14,2)15-7-10-19(3)16(17(13)15)8-11-20(19,21)22/h5,9,14-16,21-22H,4,6-8,10-12H2,1-3H3/t14?,15-,16+,18+,19+/m1/s1.
What are the key properties of (9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
(9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol has a molecular weight of 302.46 g/mol, XLogP of 4.19, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S,14S)-7,10,13-trimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol is sourced from PubChem (CID 69493041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).