(4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid

C54H74NO9P — CID 156817715

IUPAC(4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid
SMILESC[C@H](CCC(N)=O)C1CCC2C3CCC4CCCCC4(C)C3CCC21C.O=C(O)CCP(=O)(CC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H33O8P.C24H41NO/c31-28(32)18-19-39(35,38-22-26-14-8-3-9-15-26)23-27(30(34)37-21-25-12-6-2-7-13-25)16-17-29(33)36-20-24-10-4-1-5-11-24;1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h1-15,27H,16-23H2,(H,31,32);16-21H,4-15H2,1-3H3,(H2,25,26)/t;16-,17?,18?,19?,20?,21?,23?,24?/m.1/s1
InChIKeyOARYKNRSNGEITH-OZVLIDKRSA-N
MW912.16 g/mol
LogP11.78
Rot. Bonds20

About (4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid

(4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid (PubChem CID 156817715) has the molecular formula C54H74NO9P and a molecular weight of 912.16 g/mol. Its IUPAC name is (4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name(4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid
PubChem CID156817715
Molecular FormulaC54H74NO9P
Molecular Weight912.16 g/mol
Exact Mass911.51
IUPAC Name(4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid
SMILESC[C@H](CCC(N)=O)C1CCC2C3CCC4CCCCC4(C)C3CCC21C.O=C(O)CCP(=O)(CC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H33O8P.C24H41NO/c31-28(32)18-19-39(35,38-22-26-14-8-3-9-15-26)23-27(30(34)37-21-25-12-6-2-7-13-25)16-17-29(33)36-20-24-10-4-1-5-11-24;1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h1-15,27H,16-23H2,(H,31,32);16-21H,4-15H2,1-3H3,(H2,25,26)/t;16-,17?,18?,19?,20?,21?,23?,24?/m.1/s1
InChIKeyOARYKNRSNGEITH-OZVLIDKRSA-N
XLogP11.78
TPSA159.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.16
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid with MolForge

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Related Compounds

1-O-benzyl 5-O-[[(3R,5R,10S,13R)-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylmethoxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 2-[bis(phenylmethoxy)phosphorylmethyl]pentanedioate
CID 170256852
4-[(5S,10S,13R)-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 130392407
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpentan-1-one
CID 141065738
1-O-benzyl 5-O-[[(4R)-4-[(3R,7S,10S,13R)-3,7-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]pentanoyl]oxymethyl] 2-[bis(phenylmethoxy)phosphorylmethyl]pentanedioate
CID 156817779
amino (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 174788170
acetylene;ethyl (4R)-4-[(13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 142168144
propan-2-yl (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141320870
ethane;methyl (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145213930
5-[[2-[[(4R)-4-(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]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid
CID 156817731
(8R)-8-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid
CID 141013079
benzyl (4R)-4-[(3R,5S,7S,10S,13R)-3,7-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]pentanoate
CID 166684246
methyl (4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-phenylmethoxyethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141021760

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid?
The IUPAC name of (4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid (CID 156817715) is (4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid.
What is the SMILES notation for (4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid?
The canonical SMILES for (4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid is C[C@H](CCC(N)=O)C1CCC2C3CCC4CCCCC4(C)C3CCC21C.O=C(O)CCP(=O)(CC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid?
The InChIKey is OARYKNRSNGEITH-OZVLIDKRSA-N. The full InChI is InChI=1S/C30H33O8P.C24H41NO/c31-28(32)18-19-39(35,38-22-26-14-8-3-9-15-26)23-27(30(34)37-21-25-12-6-2-7-13-25)16-17-29(33)36-20-24-10-4-1-5-11-24;1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h1-15,27H,16-23H2,(H,31,32);16-21H,4-15H2,1-3H3,(H2,25,26)/t;16-,17?,18?,19?,20?,21?,23?,24?/m.1/s1.
What are the key properties of (4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid?
(4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid has a molecular weight of 912.16 g/mol, XLogP of 11.78, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(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;3-[(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphoryl]propanoic acid is sourced from PubChem (CID 156817715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).