(4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide

C32H51N3O2 — CID 169088775

IUPAC(4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide
SMILESC[C@H](CCC(=O)N(C)c1ccnn1C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C32H51N3O2/c1-21(9-12-28(37)34(7)27-16-20-33-35(27)8)22-13-18-32(6)24-10-11-25-29(2,3)26(36)15-17-30(25,4)23(24)14-19-31(22,32)5/h16,20-22,25-26,36H,9-15,17-19H2,1-8H3/t21-,22-,25+,26+,30-,31-,32+/m1/s1
InChIKeyOBSWSHIHUSWHAH-GJDKCOEZSA-N
MW509.78 g/mol
LogP6.91
Rot. Bonds5

About (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide

(4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide (PubChem CID 169088775) has the molecular formula C32H51N3O2 and a molecular weight of 509.78 g/mol. Its IUPAC name is (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide.

Molecular Properties

Compound Name(4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide
PubChem CID169088775
Molecular FormulaC32H51N3O2
Molecular Weight509.78 g/mol
Exact Mass509.40
IUPAC Name(4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide
SMILESC[C@H](CCC(=O)N(C)c1ccnn1C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C32H51N3O2/c1-21(9-12-28(37)34(7)27-16-20-33-35(27)8)22-13-18-32(6)24-10-11-25-29(2,3)26(36)15-17-30(25,4)23(24)14-19-31(22,32)5/h16,20-22,25-26,36H,9-15,17-19H2,1-8H3/t21-,22-,25+,26+,30-,31-,32+/m1/s1
InChIKeyOBSWSHIHUSWHAH-GJDKCOEZSA-N
XLogP6.91
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(1-methylimidazol-2-yl)pentanamide
CID 169088693
(3S,5R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428675
(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162901433
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029616
(3S,5R,10S,13R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3082207
2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide
CID 169088793
(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-iodo-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22209603
(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66605770
(14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71196171
2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate
CID 556214
(E,6R)-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 5317502
(Z)-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 131752823

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide?
The IUPAC name of (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide (CID 169088775) is (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide.
What is the SMILES notation for (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide?
The canonical SMILES for (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide is C[C@H](CCC(=O)N(C)c1ccnn1C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide?
The InChIKey is OBSWSHIHUSWHAH-GJDKCOEZSA-N. The full InChI is InChI=1S/C32H51N3O2/c1-21(9-12-28(37)34(7)27-16-20-33-35(27)8)22-13-18-32(6)24-10-11-25-29(2,3)26(36)15-17-30(25,4)23(24)14-19-31(22,32)5/h16,20-22,25-26,36H,9-15,17-19H2,1-8H3/t21-,22-,25+,26+,30-,31-,32+/m1/s1.
What are the key properties of (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide?
(4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide has a molecular weight of 509.78 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methyl-N-(2-methylpyrazol-3-yl)pentanamide is sourced from PubChem (CID 169088775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).