(3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C19H31IO2 — CID 11177555

About (3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11177555) has the molecular formula C19H31IO2 and a molecular weight of 418.36 g/mol. Its IUPAC name is (3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 11177555
• Molecular Formula: C19H31IO2
• Molecular Weight: 418.36 g/mol
• Exact Mass: 418.14
• IUPAC Name: (3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: C[C@]12CC[C@H](O)CC1CCC1C2CC[C@@]2(C)C1C[C@@H](I)C2O
• InChI: InChI=1S/C19H31IO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-17,21-22H,3-10H2,1-2H3/t11?,12-,13?,14?,15?,16+,17?,18-,19-/m0/s1
• InChIKey: UWGULLXIVSAKIZ-KZIHOANASA-N
• XLogP: 4.16
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.36
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 11177555) is (3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

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

The canonical SMILES for (3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H](O)CC1CCC1C2CC[C@@]2(C)C1C[C@@H](I)C2O.

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

The InChIKey is UWGULLXIVSAKIZ-KZIHOANASA-N. The full InChI is InChI=1S/C19H31IO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-17,21-22H,3-10H2,1-2H3/t11?,12-,13?,14?,15?,16+,17?,18-,19-/m0/s1.

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

(3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 418.36 g/mol, XLogP of 4.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11177555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).