(3,5-ditert-butyl-2-hydroxyphenyl) [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate

C41H67O5P — CID 10417038

About (3,5-ditert-butyl-2-hydroxyphenyl) [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate

(3,5-ditert-butyl-2-hydroxyphenyl) [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate (PubChem CID 10417038) has the molecular formula C41H67O5P and a molecular weight of 670.96 g/mol. Its IUPAC name is (3,5-ditert-butyl-2-hydroxyphenyl) [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: (3,5-ditert-butyl-2-hydroxyphenyl) [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate
• PubChem CID: 10417038
• Molecular Formula: C41H67O5P
• Molecular Weight: 670.96 g/mol
• Exact Mass: 670.47
• IUPAC Name: (3,5-ditert-butyl-2-hydroxyphenyl) [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OP(=O)(O)Oc5cc(C(C)(C)C)cc(C(C)(C)C)c5O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C41H67O5P/c1-26(2)13-12-14-27(3)32-17-18-33-31-16-15-28-23-30(19-21-40(28,10)34(31)20-22-41(32,33)11)45-47(43,44)46-36-25-29(38(4,5)6)24-35(37(36)42)39(7,8)9/h15,24-27,30-34,42H,12-14,16-23H2,1-11H3,(H,43,44)/t27-,30+,31?,32-,33+,34+,40+,41-/m1/s1
• InChIKey: BNWJGMKIQLAGFC-QBSQRHDESA-N
• XLogP: 11.89
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.96
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (3,5-ditert-butyl-2-hydroxyphenyl) [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate?

The IUPAC name of (3,5-ditert-butyl-2-hydroxyphenyl) [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate (CID 10417038) is (3,5-ditert-butyl-2-hydroxyphenyl) [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate.

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

The canonical SMILES for (3,5-ditert-butyl-2-hydroxyphenyl) [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OP(=O)(O)Oc5cc(C(C)(C)C)cc(C(C)(C)C)c5O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is BNWJGMKIQLAGFC-QBSQRHDESA-N. The full InChI is InChI=1S/C41H67O5P/c1-26(2)13-12-14-27(3)32-17-18-33-31-16-15-28-23-30(19-21-40(28,10)34(31)20-22-41(32,33)11)45-47(43,44)46-36-25-29(38(4,5)6)24-35(37(36)42)39(7,8)9/h15,24-27,30-34,42H,12-14,16-23H2,1-11H3,(H,43,44)/t27-,30+,31?,32-,33+,34+,40+,41-/m1/s1.

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

(3,5-ditert-butyl-2-hydroxyphenyl) [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate has a molecular weight of 670.96 g/mol, XLogP of 11.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-ditert-butyl-2-hydroxyphenyl) [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate is sourced from PubChem (CID 10417038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).