(14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine

C29H51N — CID 156738355

IUPAC(14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine
SMILESCNC1(CCCCC(C)C)CC[C@@]2(C)C3CC=C4CC(C)CCC4(C)C3CCC12C
InChIInChI=1S/C29H51N/c1-21(2)10-8-9-15-29(30-7)19-18-27(5)25-12-11-23-20-22(3)13-16-26(23,4)24(25)14-17-28(27,29)6/h11,21-22,24-25,30H,8-10,12-20H2,1-7H3/t22?,24?,25?,26?,27-,28?,29?/m0/s1
InChIKeyUUZVMNRXUKCZBA-XXKKOKABSA-N
MW413.73 g/mol
LogP8.15
Rot. Bonds6

About (14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine

(14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine (PubChem CID 156738355) has the molecular formula C29H51N and a molecular weight of 413.73 g/mol. Its IUPAC name is (14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine.

Molecular Properties

Compound Name(14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine
PubChem CID156738355
Molecular FormulaC29H51N
Molecular Weight413.73 g/mol
Exact Mass413.40
IUPAC Name(14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine
SMILESCNC1(CCCCC(C)C)CC[C@@]2(C)C3CC=C4CC(C)CCC4(C)C3CCC12C
InChIInChI=1S/C29H51N/c1-21(2)10-8-9-15-29(30-7)19-18-27(5)25-12-11-23-20-22(3)13-16-26(23,4)24(25)14-17-28(27,29)6/h11,21-22,24-25,30H,8-10,12-20H2,1-7H3/t22?,24?,25?,26?,27-,28?,29?/m0/s1
InChIKeyUUZVMNRXUKCZBA-XXKKOKABSA-N
XLogP8.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 58.15
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 (14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine with MolForge

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Related Compounds

butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 145088182
(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
(3S,8R,14S)-3,10,13-trimethyl-17-[(2R)-17-methyloctadecan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90814634
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
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
acetylene;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142023257
8,12,15-trimethyl-7-(6-methylheptan-2-yl)tetracyclo[9.8.0.02,8.012,17]nonadec-17-ene
CID 143562519
ethane;molecular hydrogen;(8S,10R,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028676
(1S,2R,5S,10S,11S,14R)-2,5,11-trimethyl-14-[(2R)-6-methylheptan-2-yl]tricyclo[8.7.0.02,7]heptadec-7-ene
CID 165392357
N-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 157053983
3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene
CID 145294903

Frequently Asked Questions

What is the IUPAC name of (14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine?
The IUPAC name of (14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine (CID 156738355) is (14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine.
What is the SMILES notation for (14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine?
The canonical SMILES for (14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine is CNC1(CCCCC(C)C)CC[C@@]2(C)C3CC=C4CC(C)CCC4(C)C3CCC12C.
What is the InChIKey of (14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine?
The InChIKey is UUZVMNRXUKCZBA-XXKKOKABSA-N. The full InChI is InChI=1S/C29H51N/c1-21(2)10-8-9-15-29(30-7)19-18-27(5)25-12-11-23-20-22(3)13-16-26(23,4)24(25)14-17-28(27,29)6/h11,21-22,24-25,30H,8-10,12-20H2,1-7H3/t22?,24?,25?,26?,27-,28?,29?/m0/s1.
What are the key properties of (14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine?
(14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine has a molecular weight of 413.73 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-N,3,10,13,14-pentamethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-amine is sourced from PubChem (CID 156738355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).