4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine

C24H35N — CID 161465437

IUPAC4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine
SMILES[H]/N=C(\C)C(C)=CC1=CCC2C3CC=C4CCCC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C24H35N/c1-16(17(2)25)15-19-9-11-21-20-10-8-18-7-5-6-13-23(18,3)22(20)12-14-24(19,21)4/h8-9,15,20-22,25H,5-7,10-14H2,1-4H3/b16-15?,25-17+/t20?,21?,22?,23-,24+/m0/s1
InChIKeyPNNSWNXUWCPNQO-RPPDYOFNSA-N
MW337.55 g/mol
LogP6.86
Rot. Bonds2

About 4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine

4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine (PubChem CID 161465437) has the molecular formula C24H35N and a molecular weight of 337.55 g/mol. Its IUPAC name is 4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine.

Molecular Properties

Compound Name4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine
PubChem CID161465437
Molecular FormulaC24H35N
Molecular Weight337.55 g/mol
Exact Mass337.28
IUPAC Name4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine
SMILES[H]/N=C(\C)C(C)=CC1=CCC2C3CC=C4CCCC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C24H35N/c1-16(17(2)25)15-19-9-11-21-20-10-8-18-7-5-6-13-23(18,3)22(20)12-14-24(19,21)4/h8-9,15,20-22,25H,5-7,10-14H2,1-4H3/b16-15?,25-17+/t20?,21?,22?,23-,24+/m0/s1
InChIKeyPNNSWNXUWCPNQO-RPPDYOFNSA-N
XLogP6.86
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine with MolForge

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Related Compounds

1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;ethane
CID 142920034
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
(8S,9R,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 125027740
(8R,9R,10R,13S,14S)-10,13,16,16-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69330674
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 144673656
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
CID 77405674
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
(8R,9S,10R,13S,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70359504
(8R,9R,10R,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70359505

Frequently Asked Questions

What is the IUPAC name of 4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine?
The IUPAC name of 4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine (CID 161465437) is 4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine.
What is the SMILES notation for 4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine?
The canonical SMILES for 4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine is [H]/N=C(\C)C(C)=CC1=CCC2C3CC=C4CCCC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of 4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine?
The InChIKey is PNNSWNXUWCPNQO-RPPDYOFNSA-N. The full InChI is InChI=1S/C24H35N/c1-16(17(2)25)15-19-9-11-21-20-10-8-18-7-5-6-13-23(18,3)22(20)12-14-24(19,21)4/h8-9,15,20-22,25H,5-7,10-14H2,1-4H3/b16-15?,25-17+/t20?,21?,22?,23-,24+/m0/s1.
What are the key properties of 4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine?
4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine has a molecular weight of 337.55 g/mol, XLogP of 6.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methylbut-3-en-2-imine is sourced from PubChem (CID 161465437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).