(4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

C19H29NO — CID 146655075

IUPAC(4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
SMILES[H]/N=C(\CC)[C@@]1(C)CCC2C(CCC3=CC(=O)CC[C@@]32C)C1
InChIInChI=1S/C19H29NO/c1-4-17(20)18(2)9-8-16-13(12-18)5-6-14-11-15(21)7-10-19(14,16)3/h11,13,16,20H,4-10,12H2,1-3H3/b20-17+/t13?,16?,18-,19-/m0/s1
InChIKeyHFVOUFKUBUOYFQ-LFXMLJBBSA-N
MW287.45 g/mol
LogP4.93
Rot. Bonds2

About (4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

(4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one (PubChem CID 146655075) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
PubChem CID146655075
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
SMILES[H]/N=C(\CC)[C@@]1(C)CCC2C(CCC3=CC(=O)CC[C@@]32C)C1
InChIInChI=1S/C19H29NO/c1-4-17(20)18(2)9-8-16-13(12-18)5-6-14-11-15(21)7-10-19(14,16)3/h11,13,16,20H,4-10,12H2,1-3H3/b20-17+/t13?,16?,18-,19-/m0/s1
InChIKeyHFVOUFKUBUOYFQ-LFXMLJBBSA-N
XLogP4.93
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
CID 143128947
(1S,2R,10R,14R,15S)-14-hydroxy-2,15-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one
CID 102071483
(8S,9S,10R,13S,14S,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69232409
(8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162890922
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54393203
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585

Frequently Asked Questions

What is the IUPAC name of (4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The IUPAC name of (4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one (CID 146655075) is (4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one is [H]/N=C(\CC)[C@@]1(C)CCC2C(CCC3=CC(=O)CC[C@@]32C)C1.
What is the InChIKey of (4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The InChIKey is HFVOUFKUBUOYFQ-LFXMLJBBSA-N. The full InChI is InChI=1S/C19H29NO/c1-4-17(20)18(2)9-8-16-13(12-18)5-6-14-11-15(21)7-10-19(14,16)3/h11,13,16,20H,4-10,12H2,1-3H3/b20-17+/t13?,16?,18-,19-/m0/s1.
What are the key properties of (4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
(4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one has a molecular weight of 287.45 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 146655075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).