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

C60H75O12P — CID 170256852

IUPAC1-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
SMILESC[C@H](CCC(=O)OCc1ccccc1)C1CCC2C3CC[C@@H]4C[C@H](OC(=O)OCOC(=O)CCC(CP(=O)(OCc5ccccc5)OCc5ccccc5)C(=O)OCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C60H75O12P/c1-43(24-30-55(61)66-37-44-16-8-4-9-17-44)52-28-29-53-51-27-26-49-36-50(32-34-59(49,2)54(51)33-35-60(52,53)3)72-58(64)69-42-68-56(62)31-25-48(57(63)67-38-45-18-10-5-11-19-45)41-73(65,70-39-46-20-12-6-13-21-46)71-40-47-22-14-7-15-23-47/h4-23,43,48-54H,24-42H2,1-3H3/t43-,48?,49-,50-,51?,52?,53?,54?,59+,60-/m1/s1
InChIKeyHLRKVSNCOVXPEG-SPAJRTMTSA-N
MW1019.22 g/mol
LogP13.59
Rot. Bonds23

About 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

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 (PubChem CID 170256852) has the molecular formula C60H75O12P and a molecular weight of 1019.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID170256852
Molecular FormulaC60H75O12P
Molecular Weight1019.22 g/mol
Exact Mass1018.50
IUPAC Name1-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
SMILESC[C@H](CCC(=O)OCc1ccccc1)C1CCC2C3CC[C@@H]4C[C@H](OC(=O)OCOC(=O)CCC(CP(=O)(OCc5ccccc5)OCc5ccccc5)C(=O)OCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C60H75O12P/c1-43(24-30-55(61)66-37-44-16-8-4-9-17-44)52-28-29-53-51-27-26-49-36-50(32-34-59(49,2)54(51)33-35-60(52,53)3)72-58(64)69-42-68-56(62)31-25-48(57(63)67-38-45-18-10-5-11-19-45)41-73(65,70-39-46-20-12-6-13-21-46)71-40-47-22-14-7-15-23-47/h4-23,43,48-54H,24-42H2,1-3H3/t43-,48?,49-,50-,51?,52?,53?,54?,59+,60-/m1/s1
InChIKeyHLRKVSNCOVXPEG-SPAJRTMTSA-N
XLogP13.59
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.22
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid
CID 170256626
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
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
benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 159900017
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-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 125030331
benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate
CID 54313220
(4-nitrophenyl)methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoate
CID 155562286
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
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-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 155454665

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CCC(=O)OCc1ccccc1)C1CCC2C3CC[C@@H]4C[C@H](OC(=O)OCOC(=O)CCC(CP(=O)(OCc5ccccc5)OCc5ccccc5)C(=O)OCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is HLRKVSNCOVXPEG-SPAJRTMTSA-N. The full InChI is InChI=1S/C60H75O12P/c1-43(24-30-55(61)66-37-44-16-8-4-9-17-44)52-28-29-53-51-27-26-49-36-50(32-34-59(49,2)54(51)33-35-60(52,53)3)72-58(64)69-42-68-56(62)31-25-48(57(63)67-38-45-18-10-5-11-19-45)41-73(65,70-39-46-20-12-6-13-21-46)71-40-47-22-14-7-15-23-47/h4-23,43,48-54H,24-42H2,1-3H3/t43-,48?,49-,50-,51?,52?,53?,54?,59+,60-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1019.22 g/mol, XLogP of 13.59, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170256852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).