(8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde

C24H30OS — CID 174296687

About (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde (PubChem CID 174296687) has the molecular formula C24H30OS and a molecular weight of 366.57 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
• PubChem CID: 174296687
• Molecular Formula: C24H30OS
• Molecular Weight: 366.57 g/mol
• Exact Mass: 366.20
• IUPAC Name: (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
• SMILES: C[C@]12CCC(C=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccs3)=CC[C@@H]12
• InChI: InChI=1S/C24H30OS/c1-23-11-9-16(15-25)14-17(23)5-6-18-19-7-8-21(22-4-3-13-26-22)24(19,2)12-10-20(18)23/h3-5,8,13,15-16,18-20H,6-7,9-12,14H2,1-2H3/t16?,18-,19-,20-,23-,24-/m0/s1
• InChIKey: YBLYAIZISWHQID-XJGHIRFESA-N
• XLogP: 6.52
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.57
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde?

The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde (CID 174296687) is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde.

What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde?

The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde is C[C@]12CCC(C=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccs3)=CC[C@@H]12.

What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde?

The InChIKey is YBLYAIZISWHQID-XJGHIRFESA-N. The full InChI is InChI=1S/C24H30OS/c1-23-11-9-16(15-25)14-17(23)5-6-18-19-7-8-21(22-4-3-13-26-22)24(19,2)12-10-20(18)23/h3-5,8,13,15-16,18-20H,6-7,9-12,14H2,1-2H3/t16?,18-,19-,20-,23-,24-/m0/s1.

What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde?

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde has a molecular weight of 366.57 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde is sourced from PubChem (CID 174296687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).