(10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol

C20H30O — CID 142950810

IUPAC(10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H]1CCC2C3=CCC4CC(O)C=C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C20H30O/c1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2/h6,8,10,13-15,17-18,21H,4-5,7,9,11-12H2,1-3H3/t13-,14?,15?,17?,18?,19+,20-/m0/s1
InChIKeyPYVUNQVBTRMLEC-YREMYEGXSA-N
MW286.46 g/mol
LogP4.72
Rot. Bonds

About (10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol

(10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol (PubChem CID 142950810) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
PubChem CID142950810
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H]1CCC2C3=CCC4CC(O)C=C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C20H30O/c1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2/h6,8,10,13-15,17-18,21H,4-5,7,9,11-12H2,1-3H3/t13-,14?,15?,17?,18?,19+,20-/m0/s1
InChIKeyPYVUNQVBTRMLEC-YREMYEGXSA-N
XLogP4.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol (CID 142950810) is (10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol is C[C@H]1CCC2C3=CCC4CC(O)C=C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is PYVUNQVBTRMLEC-YREMYEGXSA-N. The full InChI is InChI=1S/C20H30O/c1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2/h6,8,10,13-15,17-18,21H,4-5,7,9,11-12H2,1-3H3/t13-,14?,15?,17?,18?,19+,20-/m0/s1.
What are the key properties of (10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol?
(10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 286.46 g/mol, XLogP of 4.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142950810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).