(8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene

C22H36 — CID 148919868

IUPAC(8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCC1=CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H36/c1-4-7-16-10-12-19-18-11-9-17-8-5-6-14-21(17,2)20(18)13-15-22(16,19)3/h10,17-20H,4-9,11-15H2,1-3H3/t17?,18-,19-,20-,21-,22+/m0/s1
InChIKeyBYPPYTQGMHLHON-CEHHQDOJSA-N
MW300.53 g/mol
LogP6.76
Rot. Bonds2

About (8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene

(8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 148919868) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID148919868
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name(8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCC1=CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H36/c1-4-7-16-10-12-19-18-11-9-17-8-5-6-14-21(17,2)20(18)13-15-22(16,19)3/h10,17-20H,4-9,11-15H2,1-3H3/t17?,18-,19-,20-,21-,22+/m0/s1
InChIKeyBYPPYTQGMHLHON-CEHHQDOJSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

1-[(5R,8R,9S,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125035479
acetic acid;1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 175762663
2-[[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]acetic acid
CID 101467107
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol
CID 167509964
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate
CID 19932518
[(5R,8R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 88584280
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
3-(2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-14-enyl)pyridine
CID 76533728
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 148919868) is (8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene is CCCC1=CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is BYPPYTQGMHLHON-CEHHQDOJSA-N. The full InChI is InChI=1S/C22H36/c1-4-7-16-10-12-19-18-11-9-17-8-5-6-14-21(17,2)20(18)13-15-22(16,19)3/h10,17-20H,4-9,11-15H2,1-3H3/t17?,18-,19-,20-,21-,22+/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene?
(8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 300.53 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 148919868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).