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

C19H28O2 — CID 69396883

IUPAC(10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
SMILESC[C@]12CCCC=C1CCC1=C2CC[C@@]2(C)[C@H]1CCC2(O)O
InChIInChI=1S/C19H28O2/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19(18,20)21/h5,16,20-21H,3-4,6-12H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyJGMTZHXYVUGKSK-BZSNNMDCSA-N
MW288.43 g/mol
LogP4.08
Rot. Bonds

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

(10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol (PubChem CID 69396883) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol.

Molecular Properties

Compound Name(10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
PubChem CID69396883
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
SMILESC[C@]12CCCC=C1CCC1=C2CC[C@@]2(C)[C@H]1CCC2(O)O
InChIInChI=1S/C19H28O2/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19(18,20)21/h5,16,20-21H,3-4,6-12H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyJGMTZHXYVUGKSK-BZSNNMDCSA-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,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The IUPAC name of (10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol (CID 69396883) is (10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol.
What is the SMILES notation for (10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The canonical SMILES for (10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol is C[C@]12CCCC=C1CCC1=C2CC[C@@]2(C)[C@H]1CCC2(O)O.
What is the InChIKey of (10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The InChIKey is JGMTZHXYVUGKSK-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H28O2/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19(18,20)21/h5,16,20-21H,3-4,6-12H2,1-2H3/t16-,17-,18-/m0/s1.
What are the key properties of (10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
(10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-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,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol is sourced from PubChem (CID 69396883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).