[(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

C33H57O11P — CID 67992159

About [(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

[(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate (PubChem CID 67992159) has the molecular formula C33H57O11P and a molecular weight of 660.78 g/mol. Its IUPAC name is [(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
• PubChem CID: 67992159
• Molecular Formula: C33H57O11P
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.36
• IUPAC Name: [(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(O)C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)=C4CC(OP(=O)(O)O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C33H57O11P/c1-17(2)7-6-8-18(3)20-9-10-21-25-22(12-14-32(20,21)4)33(5)13-11-19(44-45(39,40)41)15-23(33)30(27(25)36)43-31-29(38)28(37)26(35)24(16-34)42-31/h17-22,24-29,31,34-38H,6-16H2,1-5H3,(H2,39,40,41)/t18-,19?,20-,21?,22?,24-,25?,26-,27?,28+,29+,31-,32-,33-/m1/s1
• InChIKey: QDQQKYMAJLRMMN-OCZNALOGSA-N
• XLogP: 3.62
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate?

The IUPAC name of [(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate (CID 67992159) is [(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate?

The canonical SMILES for [(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(O)C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)=C4CC(OP(=O)(O)O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate?

The InChIKey is QDQQKYMAJLRMMN-OCZNALOGSA-N. The full InChI is InChI=1S/C33H57O11P/c1-17(2)7-6-8-18(3)20-9-10-21-25-22(12-14-32(20,21)4)33(5)13-11-19(44-45(39,40)41)15-23(33)30(27(25)36)43-31-29(38)28(37)26(35)24(16-34)42-31/h17-22,24-29,31,34-38H,6-16H2,1-5H3,(H2,39,40,41)/t18-,19?,20-,21?,22?,24-,25?,26-,27?,28+,29+,31-,32-,33-/m1/s1.

What are the key properties of [(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate?

[(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate has a molecular weight of 660.78 g/mol, XLogP of 3.62, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate is sourced from PubChem (CID 67992159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).