(1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one

C21H31NO — CID 163383722

IUPAC(1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one
SMILESCC1=NC[C@]23CC[C@H]4[C@@H](CC[C@H]5CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C21H31NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h14,16-19H,3-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-/m0/s1
InChIKeyRKXHGTYXSCZVLX-DYPMRMAUSA-N
MW313.49 g/mol
LogP4.67
Rot. Bonds

About (1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one

(1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one (PubChem CID 163383722) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one.

Molecular Properties

Compound Name(1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one
PubChem CID163383722
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one
SMILESCC1=NC[C@]23CC[C@H]4[C@@H](CC[C@H]5CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C21H31NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h14,16-19H,3-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-/m0/s1
InChIKeyRKXHGTYXSCZVLX-DYPMRMAUSA-N
XLogP4.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one with MolForge

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Related Compounds

(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9R,10S,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67024951
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(4aS,4bS,6aS,7S,8R,10aS,10bR,12aS)-7-hydroxy-4a,6a,8-trimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 162902365
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 6427757
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid
CID 86741694
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one?
The IUPAC name of (1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one (CID 163383722) is (1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one.
What is the SMILES notation for (1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one?
The canonical SMILES for (1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one is CC1=NC[C@]23CC[C@H]4[C@@H](CC[C@H]5CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13.
What is the InChIKey of (1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one?
The InChIKey is RKXHGTYXSCZVLX-DYPMRMAUSA-N. The full InChI is InChI=1S/C21H31NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h14,16-19H,3-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-/m0/s1.
What are the key properties of (1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one?
(1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one has a molecular weight of 313.49 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,9R,12S,13S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-16-one is sourced from PubChem (CID 163383722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).