(7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C22H36 — CID 58770124

IUPAC(7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1CC[C@@]2(C)C(=CC(C)C3C2CC[C@@]2(C)C3CC[C@@H]2C)C1
InChIInChI=1S/C22H36/c1-14-8-10-22(5)17(12-14)13-15(2)20-18-7-6-16(3)21(18,4)11-9-19(20)22/h13-16,18-20H,6-12H2,1-5H3/t14?,15?,16-,18?,19?,20?,21+,22-/m0/s1
InChIKeyORCOCMVGARFEEI-CTDJAONVSA-N
MW300.53 g/mol
LogP6.47
Rot. Bonds

About (7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 58770124) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is (7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID58770124
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name(7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1CC[C@@]2(C)C(=CC(C)C3C2CC[C@@]2(C)C3CC[C@@H]2C)C1
InChIInChI=1S/C22H36/c1-14-8-10-22(5)17(12-14)13-15(2)20-18-7-6-16(3)21(18,4)11-9-19(20)22/h13-16,18-20H,6-12H2,1-5H3/t14?,15?,16-,18?,19?,20?,21+,22-/m0/s1
InChIKeyORCOCMVGARFEEI-CTDJAONVSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59761000
(7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163732409
(3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 159296017
(3S,10R,13R,17R)-7-bromo-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 167570513
(8S,9R,10R,13S,14S)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70622313
(8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-trithiol
CID 87689699
(3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224877
10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 18331133
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(8S,9S,10R,13R,14S,17S)-10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15463285
3-iodo-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142315351
3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene
CID 145294903

Frequently Asked Questions

What is the IUPAC name of (7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 58770124) is (7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC1CC[C@@]2(C)C(=CC(C)C3C2CC[C@@]2(C)C3CC[C@@H]2C)C1.
What is the InChIKey of (7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is ORCOCMVGARFEEI-CTDJAONVSA-N. The full InChI is InChI=1S/C22H36/c1-14-8-10-22(5)17(12-14)13-15(2)20-18-7-6-16(3)21(18,4)11-9-19(20)22/h13-16,18-20H,6-12H2,1-5H3/t14?,15?,16-,18?,19?,20?,21+,22-/m0/s1.
What are the key properties of (7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 300.53 g/mol, XLogP of 6.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 58770124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).