(10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol

C19H28O2 — CID 69396880

IUPAC(10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol
SMILESC[C@]12CCC(O)(O)C=C1CCC1=C2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H28O2/c1-17-8-3-4-15(17)14-6-5-13-12-19(20,21)11-10-18(13,2)16(14)7-9-17/h12,15,20-21H,3-11H2,1-2H3/t15-,17-,18-/m0/s1
InChIKeyTWZXEVOBZDLLHJ-SZMVWBNQSA-N
MW288.43 g/mol
LogP4.08
Rot. Bonds

About (10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol

(10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol (PubChem CID 69396880) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol.

Molecular Properties

Compound Name(10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol
PubChem CID69396880
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol
SMILESC[C@]12CCC(O)(O)C=C1CCC1=C2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H28O2/c1-17-8-3-4-15(17)14-6-5-13-12-19(20,21)11-10-18(13,2)16(14)7-9-17/h12,15,20-21H,3-11H2,1-2H3/t15-,17-,18-/m0/s1
InChIKeyTWZXEVOBZDLLHJ-SZMVWBNQSA-N
XLogP4.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.08
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 (10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol?
The IUPAC name of (10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol (CID 69396880) is (10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol.
What is the SMILES notation for (10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol?
The canonical SMILES for (10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol is C[C@]12CCC(O)(O)C=C1CCC1=C2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol?
The InChIKey is TWZXEVOBZDLLHJ-SZMVWBNQSA-N. The full InChI is InChI=1S/C19H28O2/c1-17-8-3-4-15(17)14-6-5-13-12-19(20,21)11-10-18(13,2)16(14)7-9-17/h12,15,20-21H,3-11H2,1-2H3/t15-,17-,18-/m0/s1.
What are the key properties of (10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol?
(10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol has a molecular weight of 288.43 g/mol, XLogP of 4.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol is sourced from PubChem (CID 69396880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).