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

C29H53N — CID 22214727

IUPAC(5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](N(C)C)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H53N/c1-20(2)11-10-12-21(3)23-14-15-24-22-19-27(30(6)7)26-13-8-9-17-28(26,4)25(22)16-18-29(23,24)5/h20-27H,8-19H2,1-7H3/t21-,22+,23-,24+,25+,26-,27-,28-,29-/m1/s1
InChIKeyJDTJSIOZWFSEOU-CPNBJWQQSA-N
MW415.75 g/mol
LogP8.04
Rot. Bonds6

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

(5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine (PubChem CID 22214727) has the molecular formula C29H53N and a molecular weight of 415.75 g/mol. Its IUPAC name is (5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine.

Molecular Properties

Compound Name(5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine
PubChem CID22214727
Molecular FormulaC29H53N
Molecular Weight415.75 g/mol
Exact Mass415.42
IUPAC Name(5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](N(C)C)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H53N/c1-20(2)11-10-12-21(3)23-14-15-24-22-19-27(30(6)7)26-13-8-9-17-28(26,4)25(22)16-18-29(23,24)5/h20-27H,8-19H2,1-7H3/t21-,22+,23-,24+,25+,26-,27-,28-,29-/m1/s1
InChIKeyJDTJSIOZWFSEOU-CPNBJWQQSA-N
XLogP8.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.75
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(8R,9S,10S,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-amine
CID 22296824
N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
CID 11877545
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
(6S,8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 170325696
(4R,5S,8S,9S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 90472537
2-(dimethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 567087

Frequently Asked Questions

What is the IUPAC name of (5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine?
The IUPAC name of (5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine (CID 22214727) is (5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine.
What is the SMILES notation for (5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine?
The canonical SMILES for (5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](N(C)C)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine?
The InChIKey is JDTJSIOZWFSEOU-CPNBJWQQSA-N. The full InChI is InChI=1S/C29H53N/c1-20(2)11-10-12-21(3)23-14-15-24-22-19-27(30(6)7)26-13-8-9-17-28(26,4)25(22)16-18-29(23,24)5/h20-27H,8-19H2,1-7H3/t21-,22+,23-,24+,25+,26-,27-,28-,29-/m1/s1.
What are the key properties of (5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine?
(5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine has a molecular weight of 415.75 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine is sourced from PubChem (CID 22214727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).