(3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene

C22H36 — CID 145065439

IUPAC(3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC/C=C1/CCC2[C@@H]3CCC4C[C@@H](C)CC[C@@H]4C3CC[C@]12C
InChIInChI=1S/C22H36/c1-4-5-17-8-11-21-20-10-7-16-14-15(2)6-9-18(16)19(20)12-13-22(17,21)3/h5,15-16,18-21H,4,6-14H2,1-3H3/b17-5-/t15-,16?,18-,19?,20+,21?,22+/m0/s1
InChIKeyIITUJWQQDDILFD-KNESQYSFSA-N
MW300.53 g/mol
LogP6.61
Rot. Bonds1

About (3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene

(3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 145065439) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is (3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID145065439
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name(3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC/C=C1/CCC2[C@@H]3CCC4C[C@@H](C)CC[C@@H]4C3CC[C@]12C
InChIInChI=1S/C22H36/c1-4-5-17-8-11-21-20-10-7-16-14-15(2)6-9-18(16)19(20)12-13-22(17,21)3/h5,15-16,18-21H,4,6-14H2,1-3H3/b17-5-/t15-,16?,18-,19?,20+,21?,22+/m0/s1
InChIKeyIITUJWQQDDILFD-KNESQYSFSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(5R,8R,9R,10S,13S,14S,17E)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane
CID 144732752
ethane;(17Z)-17-ethylidene-3,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 142612946
(17Z)-17-ethylidene-2,3,13-trimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144966300
8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 163383803
(3S,5R,8R,9R,10S,13S,14S)-3-ethyl-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158406878
(3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 171642582
(5S,8R,9R,10S,13S,14R,17Z)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 163970947
(5S,8R,9R,10S,13S,14S)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 158046176
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene
CID 145443059
[(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 155385033
(3R,5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-propylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68514877
(17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 144732745

Frequently Asked Questions

What is the IUPAC name of (3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 145065439) is (3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC/C=C1/CCC2[C@@H]3CCC4C[C@@H](C)CC[C@@H]4C3CC[C@]12C.
What is the InChIKey of (3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is IITUJWQQDDILFD-KNESQYSFSA-N. The full InChI is InChI=1S/C22H36/c1-4-5-17-8-11-21-20-10-7-16-14-15(2)6-9-18(16)19(20)12-13-22(17,21)3/h5,15-16,18-21H,4,6-14H2,1-3H3/b17-5-/t15-,16?,18-,19?,20+,21?,22+/m0/s1.
What are the key properties of (3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 300.53 g/mol, XLogP of 6.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 145065439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).