(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C19H27IO — CID 89214920

About (10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 89214920) has the molecular formula C19H27IO and a molecular weight of 398.33 g/mol. Its IUPAC name is (10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 89214920
• Molecular Formula: C19H27IO
• Molecular Weight: 398.33 g/mol
• Exact Mass: 398.11
• IUPAC Name: (10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CCC(I)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12
• InChI: InChI=1S/C19H27IO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3/t13?,14?,15?,16?,18-,19-/m0/s1
• InChIKey: CKMAOTOVTRITRG-WYTRLKPUSA-N
• XLogP: 5.32
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.33
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 89214920) is (10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

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

The canonical SMILES for (10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCC(I)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12.

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

The InChIKey is CKMAOTOVTRITRG-WYTRLKPUSA-N. The full InChI is InChI=1S/C19H27IO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3/t13?,14?,15?,16?,18-,19-/m0/s1.

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

(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 398.33 g/mol, XLogP of 5.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 89214920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).