(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

C34H59NO3 — CID 66726276

IUPAC(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
SMILESCC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(=O)NCCCCCCO
InChIInChI=1S/C34H59NO3/c1-24(22-32(38)35-20-7-5-6-8-21-36)10-9-11-25(2)29-14-15-30-28-13-12-26-23-27(37)16-18-33(26,3)31(28)17-19-34(29,30)4/h12,24-25,27-31,36-37H,5-11,13-23H2,1-4H3,(H,35,38)/t24?,25-,27+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKeyRPSFKQSVNPADAO-HNYWSAHOSA-N
MW529.85 g/mol
LogP7.43
Rot. Bonds13

About (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

(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 (PubChem CID 66726276) has the molecular formula C34H59NO3 and a molecular weight of 529.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66726276
Molecular FormulaC34H59NO3
Molecular Weight529.85 g/mol
Exact Mass529.45
IUPAC Name(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
SMILESCC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(=O)NCCCCCCO
InChIInChI=1S/C34H59NO3/c1-24(22-32(38)35-20-7-5-6-8-21-36)10-9-11-25(2)29-14-15-30-28-13-12-26-23-27(37)16-18-33(26,3)31(28)17-19-34(29,30)4/h12,24-25,27-31,36-37H,5-11,13-23H2,1-4H3,(H,35,38)/t24?,25-,27+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKeyRPSFKQSVNPADAO-HNYWSAHOSA-N
XLogP7.43
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.85
LogP ≤ 57.43
H-Bond Donors ≤ 53
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 (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 with MolForge

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Related Compounds

(7R)-7-[(3R,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-methyloctanamide
CID 175802375
(3S,8S,9S,10R,13R,14S)-17-[(2R,6R)-7-hydroxy-6-methylheptan-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 50990021
(3R,8R,9R,10S,13S,14R,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-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 171991589
(10S)-17-[(2R)-7-hydroxy-6-methylheptan-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 178166006
(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
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyloctan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57030930
(3S,8R,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 7059635
(3S,8R,9R,10R,13S,14R,17S)-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 638019
(3S,10R,13R,14S)-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 171764280
(3S,8S,9R,10R,13R,14R,17S)-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 124909225
(3S,13R,14S)-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 142983773
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
CID 304

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(=O)NCCCCCCO.
What is the InChIKey of (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?
The InChIKey is RPSFKQSVNPADAO-HNYWSAHOSA-N. The full InChI is InChI=1S/C34H59NO3/c1-24(22-32(38)35-20-7-5-6-8-21-36)10-9-11-25(2)29-14-15-30-28-13-12-26-23-27(37)16-18-33(26,3)31(28)17-19-34(29,30)4/h12,24-25,27-31,36-37H,5-11,13-23H2,1-4H3,(H,35,38)/t24?,25-,27+,28+,29-,30+,31+,33+,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.85 g/mol, XLogP of 7.43, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66726276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).