(4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

C33H48FNO4 — CID 170260075

About (4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

(4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (PubChem CID 170260075) has the molecular formula C33H48FNO4 and a molecular weight of 541.75 g/mol. Its IUPAC name is (4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

Molecular Properties

• Compound Name: (4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
• PubChem CID: 170260075
• Molecular Formula: C33H48FNO4
• Molecular Weight: 541.75 g/mol
• Exact Mass: 541.36
• IUPAC Name: (4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
• SMILES: Cc1ccc2c(c1F)N(C(=O)CC[C@@H](C)[C@H]1CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]13C)CC2
• InChI: InChI=1S/C33H48FNO4/c1-18(6-10-28(39)35-14-12-20-7-5-19(2)30(34)31(20)35)23-8-9-24-29-25(17-27(38)33(23,24)4)32(3)13-11-22(36)15-21(32)16-26(29)37/h5,7,18,21-27,29,36-38H,6,8-17H2,1-4H3/t18-,21+,22-,23-,24+,25+,26-,27+,29+,32+,33-/m1/s1
• InChIKey: BBZFSVWDGHUKJN-RBDYHKFXSA-N
• XLogP: 5.40
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.75
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?

The IUPAC name of (4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (CID 170260075) is (4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

What is the SMILES notation for (4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?

The canonical SMILES for (4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is Cc1ccc2c(c1F)N(C(=O)CC[C@@H](C)[C@H]1CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]13C)CC2.

What is the InChIKey of (4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?

The InChIKey is BBZFSVWDGHUKJN-RBDYHKFXSA-N. The full InChI is InChI=1S/C33H48FNO4/c1-18(6-10-28(39)35-14-12-20-7-5-19(2)30(34)31(20)35)23-8-9-24-29-25(17-27(38)33(23,24)4)32(3)13-11-22(36)15-21(32)16-26(29)37/h5,7,18,21-27,29,36-38H,6,8-17H2,1-4H3/t18-,21+,22-,23-,24+,25+,26-,27+,29+,32+,33-/m1/s1.

What are the key properties of (4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?

(4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one has a molecular weight of 541.75 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is sourced from PubChem (CID 170260075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).