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

C53H71O11P — CID 170257173

IUPAC1-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
SMILESC[C@H](CCC(=O)OCOC(=O)CC[C@@](C)(CP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C53H71O11P/c1-37(44-23-24-45-43-22-21-41-30-42(54)26-29-52(41,3)46(43)31-47(55)53(44,45)4)20-25-48(56)61-36-62-49(57)27-28-51(2,50(58)60-32-38-14-8-5-9-15-38)35-65(59,63-33-39-16-10-6-11-17-39)64-34-40-18-12-7-13-19-40/h5-19,37,41-47,54-55H,20-36H2,1-4H3/t37-,41-,42-,43?,44?,45?,46?,47+,51+,52+,53-/m1/s1
InChIKeyWRANSQFJJYESLA-YQRIMWMFSA-N
MW915.11 g/mol
LogP10.59
Rot. Bonds20

About 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

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 (PubChem CID 170257173) has the molecular formula C53H71O11P and a molecular weight of 915.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID170257173
Molecular FormulaC53H71O11P
Molecular Weight915.11 g/mol
Exact Mass914.47
IUPAC Name1-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
SMILESC[C@H](CCC(=O)OCOC(=O)CC[C@@](C)(CP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C53H71O11P/c1-37(44-23-24-45-43-22-21-41-30-42(54)26-29-52(41,3)46(43)31-47(55)53(44,45)4)20-25-48(56)61-36-62-49(57)27-28-51(2,50(58)60-32-38-14-8-5-9-15-38)35-65(59,63-33-39-16-10-6-11-17-39)64-34-40-18-12-7-13-19-40/h5-19,37,41-47,54-55H,20-36H2,1-4H3/t37-,41-,42-,43?,44?,45?,46?,47+,51+,52+,53-/m1/s1
InChIKeyWRANSQFJJYESLA-YQRIMWMFSA-N
XLogP10.59
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.11
LogP ≤ 510.59
H-Bond Donors ≤ 52
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 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 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-[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
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
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,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
[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]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 126494444
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
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
(4R)-1-(4-benzylpiperazin-1-yl)-4-[(3R,5R,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]pentan-1-one
CID 50993439
(4R)-4-[(3S,5S,8S,9R,10R,12R,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]pentanoic acid
CID 140609403
4-[(3R,12S)-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]pentanoic acid
CID 45358122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CCC(=O)OCOC(=O)CC[C@@](C)(CP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.
What is the InChIKey of 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?
The InChIKey is WRANSQFJJYESLA-YQRIMWMFSA-N. The full InChI is InChI=1S/C53H71O11P/c1-37(44-23-24-45-43-22-21-41-30-42(54)26-29-52(41,3)46(43)31-47(55)53(44,45)4)20-25-48(56)61-36-62-49(57)27-28-51(2,50(58)60-32-38-14-8-5-9-15-38)35-65(59,63-33-39-16-10-6-11-17-39)64-34-40-18-12-7-13-19-40/h5-19,37,41-47,54-55H,20-36H2,1-4H3/t37-,41-,42-,43?,44?,45?,46?,47+,51+,52+,53-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 915.11 g/mol, XLogP of 10.59, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170257173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).