dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate

C47H91O30P7 — CID 161421523

About dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate

dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate (PubChem CID 161421523) has the molecular formula C47H91O30P7 and a molecular weight of 1353.03 g/mol. Its IUPAC name is dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate.

Molecular Properties

• Compound Name: dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate
• PubChem CID: 161421523
• Molecular Formula: C47H91O30P7
• Molecular Weight: 1353.03 g/mol
• Exact Mass: 1352.38
• IUPAC Name: dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate
• SMILES: COP(=O)(O)OC1C(OP(=O)(OC)OC)C(OP(=O)(OC)OC)C(OP(=O)(OC)OC)C(OP(=O)(OC)OC)C1OP(=O)(OC)OC.COP(=O)(OC)OC(=O)O[C@H]1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2[C@@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C30H51O6P.C17H40O24P6/c1-20(2)9-8-10-21(3)25-13-14-26-24-12-11-22-19-23(35-28(31)36-37(32,33-6)34-7)15-17-29(22,4)27(24)16-18-30(25,26)5;1-25-42(18,19)36-12-13(37-43(20,26-2)27-3)15(39-45(22,30-6)31-7)17(41-47(24,34-10)35-11)16(40-46(23,32-8)33-9)14(12)38-44(21,28-4)29-5/h11,20-21,23-27H,8-10,12-19H2,1-7H3;12-17H,1-11H3,(H,18,19)/t21-,23-,24?,25?,26?,27?,29?,30?;/m0./s1
• InChIKey: VWUKUCPMFXNQGU-ZLBIDUQGSA-N
• XLogP: 13.01
• TPSA: 350.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.03
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate?

The IUPAC name of dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate (CID 161421523) is dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate.

What is the SMILES notation for dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate?

The canonical SMILES for dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate is COP(=O)(O)OC1C(OP(=O)(OC)OC)C(OP(=O)(OC)OC)C(OP(=O)(OC)OC)C(OP(=O)(OC)OC)C1OP(=O)(OC)OC.COP(=O)(OC)OC(=O)O[C@H]1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2[C@@H](C)CCCC(C)C)C1.

What is the InChIKey of dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate?

The InChIKey is VWUKUCPMFXNQGU-ZLBIDUQGSA-N. The full InChI is InChI=1S/C30H51O6P.C17H40O24P6/c1-20(2)9-8-10-21(3)25-13-14-26-24-12-11-22-19-23(35-28(31)36-37(32,33-6)34-7)15-17-29(22,4)27(24)16-18-30(25,26)5;1-25-42(18,19)36-12-13(37-43(20,26-2)27-3)15(39-45(22,30-6)31-7)17(41-47(24,34-10)35-11)16(40-46(23,32-8)33-9)14(12)38-44(21,28-4)29-5/h11,20-21,23-27H,8-10,12-19H2,1-7H3;12-17H,1-11H3,(H,18,19)/t21-,23-,24?,25?,26?,27?,29?,30?;/m0./s1.

What are the key properties of dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate?

dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate has a molecular weight of 1353.03 g/mol, XLogP of 13.01, 32 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for dimethoxyphosphoryl [(3S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;dimethyl [2,3,4,5-tetrakis(dimethoxyphosphoryloxy)-6-[hydroxy(methoxy)phosphoryl]oxycyclohexyl] phosphate is sourced from PubChem (CID 161421523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).