bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate

C40H50O7 — CID 11158006

About bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate

bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate (PubChem CID 11158006) has the molecular formula C40H50O7 and a molecular weight of 642.83 g/mol. Its IUPAC name is bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate.

Molecular Properties

• Compound Name: bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate
• PubChem CID: 11158006
• Molecular Formula: C40H50O7
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.36
• IUPAC Name: bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate
• SMILES: C[C@]12CCC3c4ccc(OC(=O)CC(O)C(=O)Oc5ccc6c(c5)CCC5C6CC[C@@]6(C)C5CC[C@@H]6O)cc4CCC3C1CC[C@@H]2O
• InChI: InChI=1S/C40H50O7/c1-39-17-15-28-26-9-5-24(19-22(26)3-7-30(28)32(39)11-13-35(39)42)46-37(44)21-34(41)38(45)47-25-6-10-27-23(20-25)4-8-31-29(27)16-18-40(2)33(31)12-14-36(40)43/h5-6,9-10,19-20,28-36,41-43H,3-4,7-8,11-18,21H2,1-2H3/t28?,29?,30?,31?,32?,33?,34?,35-,36-,39-,40-/m0/s1
• InChIKey: VMPHMVBFMYARKP-MJINQMGPSA-N
• XLogP: 6.38
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate?

The IUPAC name of bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate (CID 11158006) is bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate.

What is the SMILES notation for bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate?

The canonical SMILES for bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate is C[C@]12CCC3c4ccc(OC(=O)CC(O)C(=O)Oc5ccc6c(c5)CCC5C6CC[C@@]6(C)C5CC[C@@H]6O)cc4CCC3C1CC[C@@H]2O.

What is the InChIKey of bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate?

The InChIKey is VMPHMVBFMYARKP-MJINQMGPSA-N. The full InChI is InChI=1S/C40H50O7/c1-39-17-15-28-26-9-5-24(19-22(26)3-7-30(28)32(39)11-13-35(39)42)46-37(44)21-34(41)38(45)47-25-6-10-27-23(20-25)4-8-31-29(27)16-18-40(2)33(31)12-14-36(40)43/h5-6,9-10,19-20,28-36,41-43H,3-4,7-8,11-18,21H2,1-2H3/t28?,29?,30?,31?,32?,33?,34?,35-,36-,39-,40-/m0/s1.

What are the key properties of bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate?

bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate has a molecular weight of 642.83 g/mol, XLogP of 6.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate is sourced from PubChem (CID 11158006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).