(8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C26H31NO3 — CID 140519813

About (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 140519813) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 140519813
• Molecular Formula: C26H31NO3
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.23
• IUPAC Name: (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• SMILES: C[C@]12CC[C@@H]3c4cc(/C=N/OCc5ccccc5)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C26H31NO3/c1-26-12-11-20-21(23(26)9-10-25(26)29)8-7-18-14-24(28)19(13-22(18)20)15-27-30-16-17-5-3-2-4-6-17/h2-6,13-15,20-21,23,25,28-29H,7-12,16H2,1H3/b27-15+/t20-,21+,23-,25-,26-/m0/s1
• InChIKey: BBNKDUMCNLNBCM-CONRIDAPSA-N
• XLogP: 5.16
• TPSA: 62.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 140519813) is (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4cc(/C=N/OCc5ccccc5)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.

What is the InChIKey of (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is BBNKDUMCNLNBCM-CONRIDAPSA-N. The full InChI is InChI=1S/C26H31NO3/c1-26-12-11-20-21(23(26)9-10-25(26)29)8-7-18-14-24(28)19(13-22(18)20)15-27-30-16-17-5-3-2-4-6-17/h2-6,13-15,20-21,23,25,28-29H,7-12,16H2,1H3/b27-15+/t20-,21+,23-,25-,26-/m0/s1.

What are the key properties of (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

(8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 405.54 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-phenylmethoxyiminomethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 140519813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).