(8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C37H46O6 — CID 123590684

About (8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 123590684) has the molecular formula C37H46O6 and a molecular weight of 586.77 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 123590684
• Molecular Formula: C37H46O6
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.33
• IUPAC Name: (8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CCC3c4cc(COOc5ccc6c(c5)CC[C@@H]5[C@@H]6CC[C@]6(C)C(=O)CC[C@@H]56)c(O)c(O)c4CCC3C1CC[C@@H]2O
• InChI: InChI=1S/C37H46O6/c1-36-15-13-24-23-6-4-22(17-20(23)3-5-26(24)30(36)9-11-32(36)38)43-42-19-21-18-29-25-14-16-37(2)31(10-12-33(37)39)27(25)7-8-28(29)35(41)34(21)40/h4,6,17-18,24-27,30-31,33,39-41H,3,5,7-16,19H2,1-2H3/t24-,25?,26-,27?,30+,31?,33+,36+,37+/m1/s1
• InChIKey: HGNAKVQAIOIGSX-GXSQLJHUSA-N
• XLogP: 7.25
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 123590684) is (8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC3c4cc(COOc5ccc6c(c5)CC[C@@H]5[C@@H]6CC[C@]6(C)C(=O)CC[C@@H]56)c(O)c(O)c4CCC3C1CC[C@@H]2O.

What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is HGNAKVQAIOIGSX-GXSQLJHUSA-N. The full InChI is InChI=1S/C37H46O6/c1-36-15-13-24-23-6-4-22(17-20(23)3-5-26(24)30(36)9-11-32(36)38)43-42-19-21-18-29-25-14-16-37(2)31(10-12-33(37)39)27(25)7-8-28(29)35(41)34(21)40/h4,6,17-18,24-27,30-31,33,39-41H,3,5,7-16,19H2,1-2H3/t24-,25?,26-,27?,30+,31?,33+,36+,37+/m1/s1.

What are the key properties of (8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 586.77 g/mol, XLogP of 7.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-13-methyl-3-[[(13S,17S)-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]methylperoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123590684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).