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

C20H30O3 — CID 66708024

IUPAC(10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOC1CC2=CC(O)CC[C@]2(C)C2=C1[C@@H]1CCC(O)[C@@]1(C)CC2
InChIInChI=1S/C20H30O3/c1-19-8-6-13(21)10-12(19)11-16(23-3)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h10,13-14,16-17,21-22H,4-9,11H2,1-3H3/t13?,14-,16?,17?,19-,20-/m0/s1
InChIKeyOEUKIRRTEKVBNA-ZCPAMFAJSA-N
MW318.46 g/mol
LogP3.36
Rot. Bonds1

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

(10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 66708024) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID66708024
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOC1CC2=CC(O)CC[C@]2(C)C2=C1[C@@H]1CCC(O)[C@@]1(C)CC2
InChIInChI=1S/C20H30O3/c1-19-8-6-13(21)10-12(19)11-16(23-3)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h10,13-14,16-17,21-22H,4-9,11H2,1-3H3/t13?,14-,16?,17?,19-,20-/m0/s1
InChIKeyOEUKIRRTEKVBNA-ZCPAMFAJSA-N
XLogP3.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 66708024) is (10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is COC1CC2=CC(O)CC[C@]2(C)C2=C1[C@@H]1CCC(O)[C@@]1(C)CC2.
What is the InChIKey of (10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is OEUKIRRTEKVBNA-ZCPAMFAJSA-N. The full InChI is InChI=1S/C20H30O3/c1-19-8-6-13(21)10-12(19)11-16(23-3)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h10,13-14,16-17,21-22H,4-9,11H2,1-3H3/t13?,14-,16?,17?,19-,20-/m0/s1.
What are the key properties of (10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 318.46 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,14R)-7-methoxy-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 66708024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).