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

C52H69O11P — CID 156817779

IUPAC1-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
SMILESC[C@H](CCC(=O)OCOC(=O)CCC(CP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C52H69O11P/c1-36(43-21-22-44-49-45(26-28-52(43,44)3)51(2)27-25-42(53)29-41(51)30-46(49)54)19-23-47(55)60-35-61-48(56)24-20-40(50(57)59-31-37-13-7-4-8-14-37)34-64(58,62-32-38-15-9-5-10-16-38)63-33-39-17-11-6-12-18-39/h4-18,36,40-46,49,53-54H,19-35H2,1-3H3/t36-,40?,41?,42-,43?,44?,45?,46?,49?,51+,52-/m1/s1
InChIKeyNEFHUAZBOOPBHF-PDIYNRKCSA-N
MW901.09 g/mol
LogP10.20
Rot. Bonds20

About 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

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 (PubChem CID 156817779) has the molecular formula C52H69O11P and a molecular weight of 901.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID156817779
Molecular FormulaC52H69O11P
Molecular Weight901.09 g/mol
Exact Mass900.46
IUPAC Name1-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
SMILESC[C@H](CCC(=O)OCOC(=O)CCC(CP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C52H69O11P/c1-36(43-21-22-44-49-45(26-28-52(43,44)3)51(2)27-25-42(53)29-41(51)30-46(49)54)19-23-47(55)60-35-61-48(56)24-20-40(50(57)59-31-37-13-7-4-8-14-37)34-64(58,62-32-38-15-9-5-10-16-38)63-33-39-17-11-6-12-18-39/h4-18,36,40-46,49,53-54H,19-35H2,1-3H3/t36-,40?,41?,42-,43?,44?,45?,46?,49?,51+,52-/m1/s1
InChIKeyNEFHUAZBOOPBHF-PDIYNRKCSA-N
XLogP10.20
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.09
LogP ≤ 510.20
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,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 with MolForge

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Related Compounds

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
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
bis(phenylmethoxy)phosphoryloxymethyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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;dibenzyl chloromethyl phosphate;methane;phosphonooxymethyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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 159281797
phosphonooxymethyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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 71663500
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
(4S)-N-benzyl-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]pentanamide
CID 133141953
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,17R)-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 134298206
methyl 4-[(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 146158549
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-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 13229461
benzyl (4R)-4-[(3R,6E,10R,13R,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 158801694
benzyl (2S)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]amino]-5-(3-methylanilino)-5-oxopentanoate
CID 46838074
benzyl (2S)-5-(2,4-difluoroanilino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]amino]-5-oxopentanoate
CID 46838917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CCC(=O)OCOC(=O)CCC(CP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is NEFHUAZBOOPBHF-PDIYNRKCSA-N. The full InChI is InChI=1S/C52H69O11P/c1-36(43-21-22-44-49-45(26-28-52(43,44)3)51(2)27-25-42(53)29-41(51)30-46(49)54)19-23-47(55)60-35-61-48(56)24-20-40(50(57)59-31-37-13-7-4-8-14-37)34-64(58,62-32-38-15-9-5-10-16-38)63-33-39-17-11-6-12-18-39/h4-18,36,40-46,49,53-54H,19-35H2,1-3H3/t36-,40?,41?,42-,43?,44?,45?,46?,49?,51+,52-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 901.09 g/mol, XLogP of 10.20, 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,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 is sourced from PubChem (CID 156817779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).