(3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one

C30H50ClNO — CID 135009231

IUPAC(3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one
SMILESCCCCCCCCC1CCC2C3CCC4C[C@]5(CC[C@]4(C)C3CC[C@]12C)CNC(=O)C5Cl
InChIInChI=1S/C30H50ClNO/c1-4-5-6-7-8-9-10-21-12-14-24-23-13-11-22-19-30(20-32-27(33)26(30)31)18-17-29(22,3)25(23)15-16-28(21,24)2/h21-26H,4-20H2,1-3H3,(H,32,33)/t21?,22?,23?,24?,25?,26?,28-,29+,30-/m1/s1
InChIKeySQLALOVFIYAEAQ-RJIBMPMPSA-N
MW476.19 g/mol
LogP8.12
Rot. Bonds7

About (3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one

(3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one (PubChem CID 135009231) has the molecular formula C30H50ClNO and a molecular weight of 476.19 g/mol. Its IUPAC name is (3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name(3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one
PubChem CID135009231
Molecular FormulaC30H50ClNO
Molecular Weight476.19 g/mol
Exact Mass475.36
IUPAC Name(3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one
SMILESCCCCCCCCC1CCC2C3CCC4C[C@]5(CC[C@]4(C)C3CC[C@]12C)CNC(=O)C5Cl
InChIInChI=1S/C30H50ClNO/c1-4-5-6-7-8-9-10-21-12-14-24-23-13-11-22-19-30(20-32-27(33)26(30)31)18-17-29(22,3)25(23)15-16-28(21,24)2/h21-26H,4-20H2,1-3H3,(H,32,33)/t21?,22?,23?,24?,25?,26?,28-,29+,30-/m1/s1
InChIKeySQLALOVFIYAEAQ-RJIBMPMPSA-N
XLogP8.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.19
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one with MolForge

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Related Compounds

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CID 67720240
(1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
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3-ethyl-17-hexyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033741
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67936901
(8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91744024
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
N-[4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]undecan-1-amine
CID 155188376
(8S,10S,13R,17S)-10,13-dimethyl-17-octyl-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 134866135
S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate
CID 99568562
2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene
CID 134971851
(1S,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70291177
(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 177471549

Frequently Asked Questions

What is the IUPAC name of (3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one?
The IUPAC name of (3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one (CID 135009231) is (3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one.
What is the SMILES notation for (3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one?
The canonical SMILES for (3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one is CCCCCCCCC1CCC2C3CCC4C[C@]5(CC[C@]4(C)C3CC[C@]12C)CNC(=O)C5Cl.
What is the InChIKey of (3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one?
The InChIKey is SQLALOVFIYAEAQ-RJIBMPMPSA-N. The full InChI is InChI=1S/C30H50ClNO/c1-4-5-6-7-8-9-10-21-12-14-24-23-13-11-22-19-30(20-32-27(33)26(30)31)18-17-29(22,3)25(23)15-16-28(21,24)2/h21-26H,4-20H2,1-3H3,(H,32,33)/t21?,22?,23?,24?,25?,26?,28-,29+,30-/m1/s1.
What are the key properties of (3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one?
(3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one has a molecular weight of 476.19 g/mol, XLogP of 8.12, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13R)-3'-chloro-10,13-dimethyl-17-octylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4'-pyrrolidine]-2'-one is sourced from PubChem (CID 135009231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).