(8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C36H44O3 — CID 11226251

About (8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 11226251) has the molecular formula C36H44O3 and a molecular weight of 524.75 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 11226251
• Molecular Formula: C36H44O3
• Molecular Weight: 524.75 g/mol
• Exact Mass: 524.33
• IUPAC Name: (8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: COCCC[C@H]1C[C@]2(C)C(OCc3ccccc3)CC[C@H]2[C@@H]2CCc3cc(OCc4ccccc4)ccc3[C@@H]12
• InChI: InChI=1S/C36H44O3/c1-36-23-29(14-9-21-37-2)35-31-18-16-30(38-24-26-10-5-3-6-11-26)22-28(31)15-17-32(35)33(36)19-20-34(36)39-25-27-12-7-4-8-13-27/h3-8,10-13,16,18,22,29,32-35H,9,14-15,17,19-21,23-25H2,1-2H3/t29-,32-,33-,34?,35+,36-/m0/s1
• InChIKey: XGZLBOXUCLXWRY-WNVOWGBMSA-N
• XLogP: 8.36
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.75
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of (8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 11226251) is (8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is COCCC[C@H]1C[C@]2(C)C(OCc3ccccc3)CC[C@H]2[C@@H]2CCc3cc(OCc4ccccc4)ccc3[C@@H]12.

What is the InChIKey of (8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is XGZLBOXUCLXWRY-WNVOWGBMSA-N. The full InChI is InChI=1S/C36H44O3/c1-36-23-29(14-9-21-37-2)35-31-18-16-30(38-24-26-10-5-3-6-11-26)22-28(31)15-17-32(35)33(36)19-20-34(36)39-25-27-12-7-4-8-13-27/h3-8,10-13,16,18,22,29,32-35H,9,14-15,17,19-21,23-25H2,1-2H3/t29-,32-,33-,34?,35+,36-/m0/s1.

What are the key properties of (8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

(8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 524.75 g/mol, XLogP of 8.36, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 11226251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).