(5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

C31H55N — CID 22215876

IUPAC(5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCCN(CC)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C31H55N/c1-8-32(9-2)25-17-19-30(6)24(21-25)13-14-26-28-16-15-27(23(5)12-10-11-22(3)4)31(28,7)20-18-29(26)30/h17,22-24,26-29H,8-16,18-21H2,1-7H3/t23-,24+,26+,27-,28+,29+,30+,31-/m1/s1
InChIKeyILARLJVAKHDKKN-OMMWMSRCSA-N
MW441.79 g/mol
LogP8.94
Rot. Bonds8

About (5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

(5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 22215876) has the molecular formula C31H55N and a molecular weight of 441.79 g/mol. Its IUPAC name is (5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID22215876
Molecular FormulaC31H55N
Molecular Weight441.79 g/mol
Exact Mass441.43
IUPAC Name(5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCCN(CC)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C31H55N/c1-8-32(9-2)25-17-19-30(6)24(21-25)13-14-26-28-16-15-27(23(5)12-10-11-22(3)4)31(28,7)20-18-29(26)30/h17,22-24,26-29H,8-16,18-21H2,1-7H3/t23-,24+,26+,27-,28+,29+,30+,31-/m1/s1
InChIKeyILARLJVAKHDKKN-OMMWMSRCSA-N
XLogP8.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

N,N-diethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 573444
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(nitromethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 70402323
(5S,8S,9R,10S,13R,14R,17S)-3-(3,3-dimethylbut-1-ynyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124914321
(5R,8R,9S,10S,13R,14S,17R)-3-(3,3-dimethylbut-1-ynyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99566064
(5S,8S,9R,10S,13S,14R,17S)-3-(3,3-dimethylbut-1-ynyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124914323
tert-butyl-[[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 10529413
(5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 162806165
(5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99566082
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(8R,9S,10S,13R,14S,17R)-2,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22212696
[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methanol
CID 557172

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of (5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 22215876) is (5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine is CCN(CC)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1.
What is the InChIKey of (5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is ILARLJVAKHDKKN-OMMWMSRCSA-N. The full InChI is InChI=1S/C31H55N/c1-8-32(9-2)25-17-19-30(6)24(21-25)13-14-26-28-16-15-27(23(5)12-10-11-22(3)4)31(28,7)20-18-29(26)30/h17,22-24,26-29H,8-16,18-21H2,1-7H3/t23-,24+,26+,27-,28+,29+,30+,31-/m1/s1.
What are the key properties of (5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
(5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 441.79 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 22215876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).