(3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C24H34O2 — CID 87983764

About (3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 87983764) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 87983764
• Molecular Formula: C24H34O2
• Molecular Weight: 354.53 g/mol
• Exact Mass: 354.26
• IUPAC Name: (3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(CC[C@@H](O)C4)[C@H]3[C@@H](CCC=C)C[C@@]21C
• InChI: InChI=1S/C24H34O2/c1-4-6-7-17-15-23(3)21(12-13-24(23,26)5-2)20-10-8-16-14-18(25)9-11-19(16)22(17)20/h2,4,17-18,20-22,25-26H,1,6-15H2,3H3/t17-,18+,20-,21-,22+,23-,24+/m0/s1
• InChIKey: RXETTXFCHXNUIC-DXEMIQJKSA-N
• XLogP: 4.62
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 87983764) is (3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(CC[C@@H](O)C4)[C@H]3[C@@H](CCC=C)C[C@@]21C.

What is the InChIKey of (3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is RXETTXFCHXNUIC-DXEMIQJKSA-N. The full InChI is InChI=1S/C24H34O2/c1-4-6-7-17-15-23(3)21(12-13-24(23,26)5-2)20-10-8-16-14-18(25)9-11-19(16)22(17)20/h2,4,17-18,20-22,25-26H,1,6-15H2,3H3/t17-,18+,20-,21-,22+,23-,24+/m0/s1.

What are the key properties of (3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?

(3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 354.53 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 87983764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).