1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone

C21H31NO — CID 77431575

IUPAC1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILES[H]/N=C1/C=C2CCC3C(CCC4(C)C(C(C)=O)CCC34)C2(C)CC1
InChIInChI=1S/C21H31NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19,22H,4-11H2,1-3H3/b22-15+
InChIKeyLMIBODNVKGFFNT-PXLXIMEGSA-N
MW313.48 g/mol
LogP5.17
Rot. Bonds1

About 1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone

1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 77431575) has the molecular formula C21H31NO and a molecular weight of 313.48 g/mol. Its IUPAC name is 1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID77431575
Molecular FormulaC21H31NO
Molecular Weight313.48 g/mol
Exact Mass313.24
IUPAC Name1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILES[H]/N=C1/C=C2CCC3C(CCC4(C)C(C(C)=O)CCC34)C2(C)CC1
InChIInChI=1S/C21H31NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19,22H,4-11H2,1-3H3/b22-15+
InChIKeyLMIBODNVKGFFNT-PXLXIMEGSA-N
XLogP5.17
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone with MolForge

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Related Compounds

(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 90702894
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
1-(3-cyclopenta-2,4-dien-1-ylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 5211440
(8S,9S,10R,13S,14S,17S)-17-acetyl-2,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22213208
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99572607
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;oxolane
CID 156789649
1-(3-amino-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 129162391

Frequently Asked Questions

What is the IUPAC name of 1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone (CID 77431575) is 1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone is [H]/N=C1/C=C2CCC3C(CCC4(C)C(C(C)=O)CCC34)C2(C)CC1.
What is the InChIKey of 1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is LMIBODNVKGFFNT-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H31NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19,22H,4-11H2,1-3H3/b22-15+.
What are the key properties of 1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 313.48 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 77431575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).