(8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene

C29H34O — CID 102575568

About (8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene

(8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene (PubChem CID 102575568) has the molecular formula C29H34O and a molecular weight of 398.59 g/mol. Its IUPAC name is (8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
• PubChem CID: 102575568
• Molecular Formula: C29H34O
• Molecular Weight: 398.59 g/mol
• Exact Mass: 398.26
• IUPAC Name: (8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
• SMILES: C=C[C@@H](C)C1=CC[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H34O/c1-4-20(2)27-14-15-28-26-12-10-22-18-23(30-19-21-8-6-5-7-9-21)11-13-24(22)25(26)16-17-29(27,28)3/h4-9,11,13-14,18,20,25-26,28H,1,10,12,15-17,19H2,2-3H3/t20-,25-,26-,28+,29-/m1/s1
• InChIKey: LXAPWGBTUIUALS-KGXFQKJDSA-N
• XLogP: 7.48
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.59
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene?

The IUPAC name of (8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene (CID 102575568) is (8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene is C=C[C@@H](C)C1=CC[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene?

The InChIKey is LXAPWGBTUIUALS-KGXFQKJDSA-N. The full InChI is InChI=1S/C29H34O/c1-4-20(2)27-14-15-28-26-12-10-22-18-23(30-19-21-8-6-5-7-9-21)11-13-24(22)25(26)16-17-29(27,28)3/h4-9,11,13-14,18,20,25-26,28H,1,10,12,15-17,19H2,2-3H3/t20-,25-,26-,28+,29-/m1/s1.

What are the key properties of (8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene?

(8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene has a molecular weight of 398.59 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 102575568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).