(4R)-N-cyclobutyloxy-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]-N-methylpentanamide

C29H47NO3 — CID 169312276

IUPAC(4R)-N-cyclobutyloxy-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]-N-methylpentanamide
SMILESC[C@H](CCC(=O)N(C)OC1CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47NO3/c1-19(8-13-27(32)30(4)33-22-6-5-7-22)24-11-12-25-23-10-9-20-18-21(31)14-16-28(20,2)26(23)15-17-29(24,25)3/h9,19,21-26,31H,5-8,10-18H2,1-4H3/t19-,21+,23+,24-,25+,26+,28+,29-/m1/s1
InChIKeyUNXYNQHJVQQZDR-KHMNCEKASA-N
MW457.70 g/mol
LogP6.29
Rot. Bonds6

About (4R)-N-cyclobutyloxy-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]-N-methylpentanamide

(4R)-N-cyclobutyloxy-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]-N-methylpentanamide (PubChem CID 169312276) has the molecular formula C29H47NO3 and a molecular weight of 457.70 g/mol. Its IUPAC name is (4R)-N-cyclobutyloxy-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]-N-methylpentanamide.

Molecular Properties

Compound Name(4R)-N-cyclobutyloxy-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]-N-methylpentanamide
PubChem CID169312276
Molecular FormulaC29H47NO3
Molecular Weight457.70 g/mol
Exact Mass457.36
IUPAC Name(4R)-N-cyclobutyloxy-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]-N-methylpentanamide
SMILESC[C@H](CCC(=O)N(C)OC1CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47NO3/c1-19(8-13-27(32)30(4)33-22-6-5-7-22)24-11-12-25-23-10-9-20-18-21(31)14-16-28(20,2)26(23)15-17-29(24,25)3/h9,19,21-26,31H,5-8,10-18H2,1-4H3/t19-,21+,23+,24-,25+,26+,28+,29-/m1/s1
InChIKeyUNXYNQHJVQQZDR-KHMNCEKASA-N
XLogP6.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.70
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-N-cyclobutyloxy-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]-N-methylpentanamide with MolForge

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Related Compounds

(4R)-N-hydroxy-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]-N-methylpentanamide
CID 169312682
methyl (4R)-4-[(3R,8S,9R,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 11875337
methyl (4R)-4-[(3S,8S,9S,10R,13R,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 144728985
(4R)-4-[(3S,8S,9S,10R,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]pentanoic acid
CID 170356779
(4R)-4-[(3S,8S,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]pentanoic acid
CID 170370516
4-[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]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide
CID 170305953
(4R)-N-(cyclopropylmethyl)-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]-N-methoxypentanamide
CID 169312811
(4S)-4-[(3S,8R,9R,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 11900318
2-[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]pentanoyl-methoxyamino]acetic acid
CID 170305947
2-[[(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]pentanoyl]-methoxyamino]acetic acid
CID 169311964
(6R)-6-[(3S,8R,9R,10R,13S,14R,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]heptan-3-one
CID 125031724
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
CID 139084852

Frequently Asked Questions

What is the IUPAC name of (4R)-N-cyclobutyloxy-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]-N-methylpentanamide?
The IUPAC name of (4R)-N-cyclobutyloxy-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]-N-methylpentanamide (CID 169312276) is (4R)-N-cyclobutyloxy-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]-N-methylpentanamide.
What is the SMILES notation for (4R)-N-cyclobutyloxy-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]-N-methylpentanamide?
The canonical SMILES for (4R)-N-cyclobutyloxy-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]-N-methylpentanamide is C[C@H](CCC(=O)N(C)OC1CCC1)[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 (4R)-N-cyclobutyloxy-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]-N-methylpentanamide?
The InChIKey is UNXYNQHJVQQZDR-KHMNCEKASA-N. The full InChI is InChI=1S/C29H47NO3/c1-19(8-13-27(32)30(4)33-22-6-5-7-22)24-11-12-25-23-10-9-20-18-21(31)14-16-28(20,2)26(23)15-17-29(24,25)3/h9,19,21-26,31H,5-8,10-18H2,1-4H3/t19-,21+,23+,24-,25+,26+,28+,29-/m1/s1.
What are the key properties of (4R)-N-cyclobutyloxy-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]-N-methylpentanamide?
(4R)-N-cyclobutyloxy-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]-N-methylpentanamide has a molecular weight of 457.70 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-cyclobutyloxy-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]-N-methylpentanamide is sourced from PubChem (CID 169312276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).