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

C80H118ClO20P3 — CID 159281797

About 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

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 (PubChem CID 159281797) has the molecular formula C80H118ClO20P3 and a molecular weight of 1528.18 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159281797
• Molecular Formula: C80H118ClO20P3
• Molecular Weight: 1528.18 g/mol
• Exact Mass: 1526.71
• IUPAC Name: 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
• SMILES: C.C[C@H](CCC(=O)OCOP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.O=P(OCCl)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C39H55O8P.C25H43O8P.C15H16ClO4P.CH4/c1-27(32-15-16-33-37-34(19-21-39(32,33)3)38(2)20-18-31(40)22-30(38)23-35(37)41)14-17-36(42)44-26-47-48(43,45-24-28-10-6-4-7-11-28)46-25-29-12-8-5-9-13-29;1-15(4-7-22(28)32-14-33-34(29,30)31)18-5-6-19-23-20(9-11-25(18,19)3)24(2)10-8-17(26)12-16(24)13-21(23)27;16-13-20-21(17,18-11-14-7-3-1-4-8-14)19-12-15-9-5-2-6-10-15;/h4-13,27,30-35,37,40-41H,14-26H2,1-3H3;15-21,23,26-27H,4-14H2,1-3H3,(H2,29,30,31);1-10H,11-13H2;1H4/t27-,30+,31-,32-,33+,34+,35+,37+,38+,39-;15-,16+,17-,18-,19+,20+,21+,23+,24+,25-;;/m11../s1
• InChIKey: KYZSOKDUXHULMP-VBLIXWDVSA-N
• XLogP: 17.83
• TPSA: 289.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1528.18
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C[C@H](CCC(=O)OCOP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.O=P(OCCl)(OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of 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?

The InChIKey is KYZSOKDUXHULMP-VBLIXWDVSA-N. The full InChI is InChI=1S/C39H55O8P.C25H43O8P.C15H16ClO4P.CH4/c1-27(32-15-16-33-37-34(19-21-39(32,33)3)38(2)20-18-31(40)22-30(38)23-35(37)41)14-17-36(42)44-26-47-48(43,45-24-28-10-6-4-7-11-28)46-25-29-12-8-5-9-13-29;1-15(4-7-22(28)32-14-33-34(29,30)31)18-5-6-19-23-20(9-11-25(18,19)3)24(2)10-8-17(26)12-16(24)13-21(23)27;16-13-20-21(17,18-11-14-7-3-1-4-8-14)19-12-15-9-5-2-6-10-15;/h4-13,27,30-35,37,40-41H,14-26H2,1-3H3;15-21,23,26-27H,4-14H2,1-3H3,(H2,29,30,31);1-10H,11-13H2;1H4/t27-,30+,31-,32-,33+,34+,35+,37+,38+,39-;15-,16+,17-,18-,19+,20+,21+,23+,24+,25-;;/m11../s1.

What are the key properties of 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?

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 has a molecular weight of 1528.18 g/mol, XLogP of 17.83, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159281797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).