10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

C27H45N — CID 156897262

IUPAC10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESC=CC(C)CCCCC1CCC2C3CC=C4CC(N)CCC4(C)C3CCC12C
InChIInChI=1S/C27H45N/c1-5-19(2)8-6-7-9-20-11-13-24-23-12-10-21-18-22(28)14-16-27(21,4)25(23)15-17-26(20,24)3/h5,10,19-20,22-25H,1,6-9,11-18,28H2,2-4H3
InChIKeyHUOSKFWYLKRIDL-UHFFFAOYSA-N
MW383.66 g/mol
LogP7.28
Rot. Bonds6

About 10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 156897262) has the molecular formula C27H45N and a molecular weight of 383.66 g/mol. Its IUPAC name is 10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID156897262
Molecular FormulaC27H45N
Molecular Weight383.66 g/mol
Exact Mass383.36
IUPAC Name10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESC=CC(C)CCCCC1CCC2C3CC=C4CC(N)CCC4(C)C3CCC12C
InChIInChI=1S/C27H45N/c1-5-19(2)8-6-7-9-20-11-13-24-23-12-10-21-18-22(28)14-16-27(21,4)25(23)15-17-26(20,24)3/h5,10,19-20,22-25H,1,6-9,11-18,28H2,2-4H3
InChIKeyHUOSKFWYLKRIDL-UHFFFAOYSA-N
XLogP7.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine with MolForge

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Related Compounds

(17S)-10,13-dimethyl-17-(4-methylhex-5-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145061972
(3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 144728831
(3S)-3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144759476
ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154673167
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165
2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 140916966
ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230534
prop-1-yne;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 168956419
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of 10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 156897262) is 10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for 10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for 10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine is C=CC(C)CCCCC1CCC2C3CC=C4CC(N)CCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is HUOSKFWYLKRIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N/c1-5-19(2)8-6-7-9-20-11-13-24-23-12-10-21-18-22(28)14-16-27(21,4)25(23)15-17-26(20,24)3/h5,10,19-20,22-25H,1,6-9,11-18,28H2,2-4H3.
What are the key properties of 10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 383.66 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 156897262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).