(5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C20H32 — CID 54300933

IUPAC(5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1CCC2C3CC[C@H]4CC=CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C20H32/c1-14-7-10-17-16-9-8-15-6-4-5-12-20(15,3)18(16)11-13-19(14,17)2/h4-5,14-18H,6-13H2,1-3H3/t14?,15-,16?,17?,18?,19-,20+/m1/s1
InChIKeySECNKPXUBQHRLG-IFSKWBCYSA-N
MW272.48 g/mol
LogP5.83
Rot. Bonds

About (5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 54300933) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID54300933
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1CCC2C3CC[C@H]4CC=CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C20H32/c1-14-7-10-17-16-9-8-15-6-4-5-12-20(15,3)18(16)11-13-19(14,17)2/h4-5,14-18H,6-13H2,1-3H3/t14?,15-,16?,17?,18?,19-,20+/m1/s1
InChIKeySECNKPXUBQHRLG-IFSKWBCYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 166517186
(5S,8S,9R,10S,13R,14R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 125028116
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(5S,8R,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 15341697
(8S,9S,10S,13R,14S,16R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 54260042
(5'S,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]
CID 11872550
[(1S)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 11877506
(1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one
CID 132561071
(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 11868900
(2S)-2-[(5S,8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 46872783
(16R)-16-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 59742804
(3S,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130339185

Frequently Asked Questions

What is the IUPAC name of (5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 54300933) is (5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC1CCC2C3CC[C@H]4CC=CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is SECNKPXUBQHRLG-IFSKWBCYSA-N. The full InChI is InChI=1S/C20H32/c1-14-7-10-17-16-9-8-15-6-4-5-12-20(15,3)18(16)11-13-19(14,17)2/h4-5,14-18H,6-13H2,1-3H3/t14?,15-,16?,17?,18?,19-,20+/m1/s1.
What are the key properties of (5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 272.48 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 54300933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).