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

C31H55IO6 — CID 139488876

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

(3R,5S,6R,7R,8R,9S,10S,13S,14S,16S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,7,16-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 139488876) has the molecular formula C31H55IO6 and a molecular weight of 650.68 g/mol. Its IUPAC name is (3R,5S,6R,7R,8R,9S,10S,13S,14S,16S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,7,16-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3R,5S,6R,7R,8R,9S,10S,13S,14S,16S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,7,16-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 139488876
• Molecular Formula: C31H55IO6
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.30
• IUPAC Name: (3R,5S,6R,7R,8R,9S,10S,13S,14S,16S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,7,16-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC[C@H]1[C@@H](OCOC)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCI)[C@@H](OCOC)C[C@@H]23)[C@@]2(C)CC[C@@H](OCOC)C[C@@H]12
• InChI: InChI=1S/C31H55IO6/c1-8-22-24-15-21(36-17-33-5)9-12-30(24,3)23-10-13-31(4)25(27(23)29(22)38-19-35-7)16-26(37-18-34-6)28(31)20(2)11-14-32/h20-29H,8-19H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,31+/m1/s1
• InChIKey: DTFYBUZFIIHWOM-BQDPOBAXSA-N
• XLogP: 6.93
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,5S,6R,7R,8R,9S,10S,13S,14S,16S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,7,16-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 139488876) is (3R,5S,6R,7R,8R,9S,10S,13S,14S,16S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,7,16-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for (3R,5S,6R,7R,8R,9S,10S,13S,14S,16S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,7,16-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC[C@H]1[C@@H](OCOC)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCI)[C@@H](OCOC)C[C@@H]23)[C@@]2(C)CC[C@@H](OCOC)C[C@@H]12.

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

The InChIKey is DTFYBUZFIIHWOM-BQDPOBAXSA-N. The full InChI is InChI=1S/C31H55IO6/c1-8-22-24-15-21(36-17-33-5)9-12-30(24,3)23-10-13-31(4)25(27(23)29(22)38-19-35-7)16-26(37-18-34-6)28(31)20(2)11-14-32/h20-29H,8-19H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,31+/m1/s1.

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

(3R,5S,6R,7R,8R,9S,10S,13S,14S,16S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,7,16-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 650.68 g/mol, XLogP of 6.93, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6R,7R,8R,9S,10S,13S,14S,16S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,7,16-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 139488876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).