2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole

C26H41N — CID 154398110

IUPAC2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole
SMILESCC1=NC(C(C)[C@H]2CC[C@H]3[C@@H]4CCC5=CCCC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C26H41N/c1-17-8-13-24(27-17)18(2)21-11-12-22-20-10-9-19-7-5-6-15-25(19,3)23(20)14-16-26(21,22)4/h7,18,20-24H,5-6,8-16H2,1-4H3/t18?,20-,21+,22-,23-,24?,25-,26+/m0/s1
InChIKeyTTYPCSXUWXXMBF-HNAFSCGRSA-N
MW367.62 g/mol
LogP7.21
Rot. Bonds2

About 2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole

2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole (PubChem CID 154398110) has the molecular formula C26H41N and a molecular weight of 367.62 g/mol. Its IUPAC name is 2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole
PubChem CID154398110
Molecular FormulaC26H41N
Molecular Weight367.62 g/mol
Exact Mass367.32
IUPAC Name2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole
SMILESCC1=NC(C(C)[C@H]2CC[C@H]3[C@@H]4CCC5=CCCC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C26H41N/c1-17-8-13-24(27-17)18(2)21-11-12-22-20-10-9-19-7-5-6-15-25(19,3)23(20)14-16-26(21,22)4/h7,18,20-24H,5-6,8-16H2,1-4H3/t18?,20-,21+,22-,23-,24?,25-,26+/m0/s1
InChIKeyTTYPCSXUWXXMBF-HNAFSCGRSA-N
XLogP7.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole with MolForge

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Related Compounds

(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162917378
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
5-[(8S,9S,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,2-dimethylimidazole
CID 57143058
(8R,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 25112725
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
CID 57268131
ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate
CID 172702260
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]furan
CID 57227002
1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one
CID 154288346
5-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 56609210
5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 67108735
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67024803

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole?
The IUPAC name of 2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole (CID 154398110) is 2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole is CC1=NC(C(C)[C@H]2CC[C@H]3[C@@H]4CCC5=CCCC[C@]5(C)[C@H]4CC[C@]23C)CC1.
What is the InChIKey of 2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole?
The InChIKey is TTYPCSXUWXXMBF-HNAFSCGRSA-N. The full InChI is InChI=1S/C26H41N/c1-17-8-13-24(27-17)18(2)21-11-12-22-20-10-9-19-7-5-6-15-25(19,3)23(20)14-16-26(21,22)4/h7,18,20-24H,5-6,8-16H2,1-4H3/t18?,20-,21+,22-,23-,24?,25-,26+/m0/s1.
What are the key properties of 2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole?
2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole has a molecular weight of 367.62 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 154398110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).