4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide

C33H54N2O3 — CID 169312584

IUPAC4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide
SMILESC[C@H](CCC(=O)NC1CCC(C(=O)N(C)C)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54N2O3/c1-21(6-15-30(37)34-24-10-7-22(8-11-24)31(38)35(4)5)27-13-14-28-26-12-9-23-20-25(36)16-18-32(23,2)29(26)17-19-33(27,28)3/h9,21-22,24-29,36H,6-8,10-20H2,1-5H3,(H,34,37)/t21-,22?,24?,25+,26+,27-,28+,29+,32+,33-/m1/s1
InChIKeyODYRPCKVVVEPIL-HVELPGHZSA-N
MW526.81 g/mol
LogP6.11
Rot. Bonds6

About 4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide

4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 169312584) has the molecular formula C33H54N2O3 and a molecular weight of 526.81 g/mol. Its IUPAC name is 4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide
PubChem CID169312584
Molecular FormulaC33H54N2O3
Molecular Weight526.81 g/mol
Exact Mass526.41
IUPAC Name4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide
SMILESC[C@H](CCC(=O)NC1CCC(C(=O)N(C)C)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54N2O3/c1-21(6-15-30(37)34-24-10-7-22(8-11-24)31(38)35(4)5)27-13-14-28-26-12-9-23-20-25(36)16-18-32(23,2)29(26)17-19-33(27,28)3/h9,21-22,24-29,36H,6-8,10-20H2,1-5H3,(H,34,37)/t21-,22?,24?,25+,26+,27-,28+,29+,32+,33-/m1/s1
InChIKeyODYRPCKVVVEPIL-HVELPGHZSA-N
XLogP6.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide (CID 169312584) is 4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide is C[C@H](CCC(=O)NC1CCC(C(=O)N(C)C)CC1)[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 4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide?
The InChIKey is ODYRPCKVVVEPIL-HVELPGHZSA-N. The full InChI is InChI=1S/C33H54N2O3/c1-21(6-15-30(37)34-24-10-7-22(8-11-24)31(38)35(4)5)27-13-14-28-26-12-9-23-20-25(36)16-18-32(23,2)29(26)17-19-33(27,28)3/h9,21-22,24-29,36H,6-8,10-20H2,1-5H3,(H,34,37)/t21-,22?,24?,25+,26+,27-,28+,29+,32+,33-/m1/s1.
What are the key properties of 4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide?
4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 526.81 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(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]amino]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 169312584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).