(3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde

C21H31ClO — CID 58356540

About (3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde

(3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde (PubChem CID 58356540) has the molecular formula C21H31ClO and a molecular weight of 334.93 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde
• PubChem CID: 58356540
• Molecular Formula: C21H31ClO
• Molecular Weight: 334.93 g/mol
• Exact Mass: 334.21
• IUPAC Name: (3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde
• SMILES: C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]32)C1
• InChI: InChI=1S/C21H31ClO/c1-13-6-8-20(2)15(10-13)4-5-16-17(20)7-9-21(3)18(16)11-14(12-23)19(21)22/h12-13,15-18H,4-11H2,1-3H3/t13-,15-,16+,17-,18-,20-,21-/m0/s1
• InChIKey: QPJHGEXNPQFBTE-BPOASIJYSA-N
• XLogP: 5.97
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.93
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde?

The IUPAC name of (3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde (CID 58356540) is (3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde.

What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde?

The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde is C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]32)C1.

What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde?

The InChIKey is QPJHGEXNPQFBTE-BPOASIJYSA-N. The full InChI is InChI=1S/C21H31ClO/c1-13-6-8-20(2)15(10-13)4-5-16-17(20)7-9-21(3)18(16)11-14(12-23)19(21)22/h12-13,15-18H,4-11H2,1-3H3/t13-,15-,16+,17-,18-,20-,21-/m0/s1.

What are the key properties of (3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde?

(3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde has a molecular weight of 334.93 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13S,14S)-17-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbaldehyde is sourced from PubChem (CID 58356540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).