2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid

C47H66NO12P — CID 166681865

IUPAC2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid
SMILESCC(CCC(=O)NCC(=O)OCOC(=O)CCC(CP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)O)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C
InChIInChI=1S/C47H66NO12P/c1-31(38-18-19-39-37-17-16-35-24-36(49)22-23-46(35,2)40(37)25-41(50)47(38,39)3)14-20-42(51)48-26-44(53)58-30-57-43(52)21-15-34(45(54)55)29-61(56,59-27-32-10-6-4-7-11-32)60-28-33-12-8-5-9-13-33/h4-13,31,34-41,49-50H,14-30H2,1-3H3,(H,48,51)(H,54,55)/t31?,34?,35?,36-,37?,38?,39?,40?,41+,46+,47-/m1/s1
InChIKeyJZVUWQDRRSSLOP-BDXCAXFNSA-N
MW868.01 g/mol
LogP7.66
Rot. Bonds20

About 2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid

2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid (PubChem CID 166681865) has the molecular formula C47H66NO12P and a molecular weight of 868.01 g/mol. Its IUPAC name is 2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid
PubChem CID166681865
Molecular FormulaC47H66NO12P
Molecular Weight868.01 g/mol
Exact Mass867.43
IUPAC Name2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid
SMILESCC(CCC(=O)NCC(=O)OCOC(=O)CCC(CP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)O)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C
InChIInChI=1S/C47H66NO12P/c1-31(38-18-19-39-37-17-16-35-24-36(49)22-23-46(35,2)40(37)25-41(50)47(38,39)3)14-20-42(51)48-26-44(53)58-30-57-43(52)21-15-34(45(54)55)29-61(56,59-27-32-10-6-4-7-11-32)60-28-33-12-8-5-9-13-33/h4-13,31,34-41,49-50H,14-30H2,1-3H3,(H,48,51)(H,54,55)/t31?,34?,35?,36-,37?,38?,39?,40?,41+,46+,47-/m1/s1
InChIKeyJZVUWQDRRSSLOP-BDXCAXFNSA-N
XLogP7.66
TPSA194.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.01
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid with MolForge

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Related Compounds

benzyl 4-(3,12-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 21271940
benzyl (4R)-4-[(3R,5R,10S,12S,13R)-3,12-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 166684247
2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,17R)-3,12-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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid
CID 166681751
1-O-benzyl 5-O-[[(4R)-4-[(3R,5R,10S,12S,13R)-3,12-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] (2R)-2-[bis(phenylmethoxy)phosphorylmethyl]-2-methylpentanedioate
CID 170257173
N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide
CID 170257036
(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-(2-phenylethyl)pentanamide
CID 162928245
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
2-[4-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-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 138595225
methyl (4S)-4-[(3R,5S,8R,9R,10S,12S,13S,14R,17S)-3,12-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 125036885
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
ethyl 4-(3,12-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 3718364
(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanehydrazide
CID 10454037

Frequently Asked Questions

What is the IUPAC name of 2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid?
The IUPAC name of 2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid (CID 166681865) is 2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid?
The canonical SMILES for 2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid is CC(CCC(=O)NCC(=O)OCOC(=O)CCC(CP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)O)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C.
What is the InChIKey of 2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid?
The InChIKey is JZVUWQDRRSSLOP-BDXCAXFNSA-N. The full InChI is InChI=1S/C47H66NO12P/c1-31(38-18-19-39-37-17-16-35-24-36(49)22-23-46(35,2)40(37)25-41(50)47(38,39)3)14-20-42(51)48-26-44(53)58-30-57-43(52)21-15-34(45(54)55)29-61(56,59-27-32-10-6-4-7-11-32)60-28-33-12-8-5-9-13-33/h4-13,31,34-41,49-50H,14-30H2,1-3H3,(H,48,51)(H,54,55)/t31?,34?,35?,36-,37?,38?,39?,40?,41+,46+,47-/m1/s1.
What are the key properties of 2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid?
2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid has a molecular weight of 868.01 g/mol, XLogP of 7.66, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(phenylmethoxy)phosphorylmethyl]-5-[[2-[4-[(3R,10S,12S,13R)-3,12-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]acetyl]oxymethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 166681865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).