(8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine

C24H43N — CID 70426832

IUPAC(8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine
SMILESCCCCCC1(N)CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C24H43N/c1-4-5-7-15-24(25)17-13-21-19-11-10-18-9-6-8-14-22(18,2)20(19)12-16-23(21,24)3/h18-21H,4-17,25H2,1-3H3/t18?,19-,20-,21+,22+,23+,24?/m1/s1
InChIKeyXIIRICOXWHGWQD-XDHWCONUSA-N
MW345.62 g/mol
LogP6.70
Rot. Bonds4

About (8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine

(8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine (PubChem CID 70426832) has the molecular formula C24H43N and a molecular weight of 345.62 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine
PubChem CID70426832
Molecular FormulaC24H43N
Molecular Weight345.62 g/mol
Exact Mass345.34
IUPAC Name(8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine
SMILESCCCCCC1(N)CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C24H43N/c1-4-5-7-15-24(25)17-13-21-19-11-10-18-9-6-8-14-22(18,2)20(19)12-16-23(21,24)3/h18-21H,4-17,25H2,1-3H3/t18?,19-,20-,21+,22+,23+,24?/m1/s1
InChIKeyXIIRICOXWHGWQD-XDHWCONUSA-N
XLogP6.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.62
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine with MolForge

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Related Compounds

(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane]
CID 99567170
propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine
CID 153400444
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 155640298
(8R,10S,13S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 165146159
1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 22296409
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
(5S,8R,9S,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867840
(5R,8R,9R,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 7074702

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine?
The IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine (CID 70426832) is (8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine.
What is the SMILES notation for (8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine?
The canonical SMILES for (8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine is CCCCCC1(N)CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine?
The InChIKey is XIIRICOXWHGWQD-XDHWCONUSA-N. The full InChI is InChI=1S/C24H43N/c1-4-5-7-15-24(25)17-13-21-19-11-10-18-9-6-8-14-22(18,2)20(19)12-16-23(21,24)3/h18-21H,4-17,25H2,1-3H3/t18?,19-,20-,21+,22+,23+,24?/m1/s1.
What are the key properties of (8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine?
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine has a molecular weight of 345.62 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine is sourced from PubChem (CID 70426832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).