phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

C34H51NO3 — CID 170173679

IUPACphenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILESCC[C@H]1C[C@H]2C3CC[C@H]([C@H](C)CCC(=O)NCC(=O)Oc4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCCC12
InChIInChI=1S/C34H51NO3/c1-5-24-21-26-29-16-15-27(34(29,4)20-18-30(26)33(3)19-10-9-13-28(24)33)23(2)14-17-31(36)35-22-32(37)38-25-11-7-6-8-12-25/h6-8,11-12,23-24,26-30H,5,9-10,13-22H2,1-4H3,(H,35,36)/t23-,24+,26+,27-,28?,29?,30+,33+,34-/m1/s1
InChIKeyHMQDUHHGBILJIB-SBZQVBKMSA-N
MW521.79 g/mol
LogP7.81
Rot. Bonds8

About phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate (PubChem CID 170173679) has the molecular formula C34H51NO3 and a molecular weight of 521.79 g/mol. Its IUPAC name is phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate.

Molecular Properties

Compound Namephenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
PubChem CID170173679
Molecular FormulaC34H51NO3
Molecular Weight521.79 g/mol
Exact Mass521.39
IUPAC Namephenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILESCC[C@H]1C[C@H]2C3CC[C@H]([C@H](C)CCC(=O)NCC(=O)Oc4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCCC12
InChIInChI=1S/C34H51NO3/c1-5-24-21-26-29-16-15-27(34(29,4)20-18-30(26)33(3)19-10-9-13-28(24)33)23(2)14-17-31(36)35-22-32(37)38-25-11-7-6-8-12-25/h6-8,11-12,23-24,26-30H,5,9-10,13-22H2,1-4H3,(H,35,36)/t23-,24+,26+,27-,28?,29?,30+,33+,34-/m1/s1
InChIKeyHMQDUHHGBILJIB-SBZQVBKMSA-N
XLogP7.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate with MolForge

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Related Compounds

(4R)-4-[(6S,10S,13R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 146966944
(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methoxyphenyl)sulfonylpentanamide
CID 122664870
(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-methylphenyl)sulfonylpentanamide
CID 122664792
(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-(trifluoromethoxy)phenyl]sulfonylpentanamide
CID 122664839
(4R)-N-[2,6-bis(trifluoromethyl)phenyl]sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 122664799
(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
CID 122664796
(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(5-methoxy-2-pyridinyl)sulfonyl]pentanamide
CID 122664885
(4R)-N-[2-chloro-6-(trifluoromethyl)phenyl]sulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 122664847
(2S,4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 134268584
2-[4-[(10R,13R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]acetic acid
CID 146156892
ethane;(4R)-4-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene
CID 145177533
4-(6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 123414536

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate?
The IUPAC name of phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate (CID 170173679) is phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate.
What is the SMILES notation for phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate?
The canonical SMILES for phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate is CC[C@H]1C[C@H]2C3CC[C@H]([C@H](C)CCC(=O)NCC(=O)Oc4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCCC12.
What is the InChIKey of phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate?
The InChIKey is HMQDUHHGBILJIB-SBZQVBKMSA-N. The full InChI is InChI=1S/C34H51NO3/c1-5-24-21-26-29-16-15-27(34(29,4)20-18-30(26)33(3)19-10-9-13-28(24)33)23(2)14-17-31(36)35-22-32(37)38-25-11-7-6-8-12-25/h6-8,11-12,23-24,26-30H,5,9-10,13-22H2,1-4H3,(H,35,36)/t23-,24+,26+,27-,28?,29?,30+,33+,34-/m1/s1.
What are the key properties of phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate?
phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate has a molecular weight of 521.79 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate is sourced from PubChem (CID 170173679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).