N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide

C39H69NO3 — CID 175305646

IUPACN-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide
SMILESCCCCCCNC(=O)C(OCCCCC)C(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H69NO3/c1-7-9-11-12-25-40-37(42)36(43-26-13-10-8-2)29(4)16-14-15-28(3)33-19-20-34-32-18-17-30-27-31(41)21-23-38(30,5)35(32)22-24-39(33,34)6/h17,28-29,31-36,41H,7-16,18-27H2,1-6H3,(H,40,42)/t28?,29?,31-,32-,33+,34-,35-,36?,38-,39+/m0/s1
InChIKeyPIYHUXSHDACPFV-WUINWBBESA-N
MW599.99 g/mol
LogP9.64
Rot. Bonds17

About N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide

N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide (PubChem CID 175305646) has the molecular formula C39H69NO3 and a molecular weight of 599.99 g/mol. Its IUPAC name is N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide.

Molecular Properties

Compound NameN-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide
PubChem CID175305646
Molecular FormulaC39H69NO3
Molecular Weight599.99 g/mol
Exact Mass599.53
IUPAC NameN-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide
SMILESCCCCCCNC(=O)C(OCCCCC)C(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H69NO3/c1-7-9-11-12-25-40-37(42)36(43-26-13-10-8-2)29(4)16-14-15-28(3)33-19-20-34-32-18-17-30-27-31(41)21-23-38(30,5)35(32)22-24-39(33,34)6/h17,28-29,31-36,41H,7-16,18-27H2,1-6H3,(H,40,42)/t28?,29?,31-,32-,33+,34-,35-,36?,38-,39+/m0/s1
InChIKeyPIYHUXSHDACPFV-WUINWBBESA-N
XLogP9.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.99
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide with MolForge

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Related Compounds

[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate
CID 172746333
(8S,9S,10R,13R,14S,17R)-17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54169337
decyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141004354
6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-heptylhexanamide
CID 118485961
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hexakis(nonanoic acid)
CID 22826506
1-butoxybutane;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69167412
bis((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);nonanoic acid;hydrochloride
CID 173181659
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octacosan-1-ol
CID 175140985
(7R)-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(6-hydroxyhexyl)-3-methyloctanamide
CID 66726276
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecan-1-amine
CID 68550482
methyl (2S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
CID 53244053
[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(7-methyloctyl)carbamate;ethane;2-methyltetracosane
CID 171500328

Frequently Asked Questions

What is the IUPAC name of N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide?
The IUPAC name of N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide (CID 175305646) is N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide.
What is the SMILES notation for N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide?
The canonical SMILES for N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide is CCCCCCNC(=O)C(OCCCCC)C(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide?
The InChIKey is PIYHUXSHDACPFV-WUINWBBESA-N. The full InChI is InChI=1S/C39H69NO3/c1-7-9-11-12-25-40-37(42)36(43-26-13-10-8-2)29(4)16-14-15-28(3)33-19-20-34-32-18-17-30-27-31(41)21-23-38(30,5)35(32)22-24-39(33,34)6/h17,28-29,31-36,41H,7-16,18-27H2,1-6H3,(H,40,42)/t28?,29?,31-,32-,33+,34-,35-,36?,38-,39+/m0/s1.
What are the key properties of N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide?
N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide has a molecular weight of 599.99 g/mol, XLogP of 9.64, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-7-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-pentoxyoctanamide is sourced from PubChem (CID 175305646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).