(3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C23H30O2 — CID 134972189

About (3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 134972189) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 134972189
• Molecular Formula: C23H30O2
• Molecular Weight: 338.49 g/mol
• Exact Mass: 338.22
• IUPAC Name: (3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
• SMILES: C#CC#C[C@]1(O)CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C23H30O2/c1-4-5-11-23(25)14-10-20-18-7-6-16-15-17(24)8-12-21(16,2)19(18)9-13-22(20,23)3/h1,6,17-20,24-25H,7-10,12-15H2,2-3H3/t17-,18?,19?,20?,21-,22-,23-/m0/s1
• InChIKey: SGIJLKUYOLZWEV-TUZCCZGHSA-N
• XLogP: 3.68
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.49
LogP ≤ 5	3.68
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 (3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 134972189) is (3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C#CC#C[C@]1(O)CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is SGIJLKUYOLZWEV-TUZCCZGHSA-N. The full InChI is InChI=1S/C23H30O2/c1-4-5-11-23(25)14-10-20-18-7-6-16-15-17(24)8-12-21(16,2)19(18)9-13-22(20,23)3/h1,6,17-20,24-25H,7-10,12-15H2,2-3H3/t17-,18?,19?,20?,21-,22-,23-/m0/s1.

What are the key properties of (3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?

(3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 338.49 g/mol, XLogP of 3.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 134972189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).