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

C₃₂H₄₄FNO₃ — CID 170262816

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

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoroindol-1-yl)pentan-1-one (PubChem CID 170262816) has the molecular formula C₃₂H₄₄FNO₃ and a molecular weight of 509.71 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoroindol-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoroindol-1-yl)pentan-1-one
• PubChem CID: 170262816
• Molecular Formula: C₃₂H₄₄FNO₃
• Molecular Weight: 509.71 g/mol
• Exact Mass: 509.33
• IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoroindol-1-yl)pentan-1-one
• SMILES: C[C@H](CCC(=O)n1ccc2cc(F)ccc21)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C32H44FNO3/c1-19(4-11-30(37)34-15-13-20-16-22(33)6-10-28(20)34)25-8-9-26-24-7-5-21-17-23(35)12-14-31(21,2)27(24)18-29(36)32(25,26)3/h6,10,13,15-16,19,21,23-27,29,35-36H,4-5,7-9,11-12,14,17-18H2,1-3H3/t19-,21-,23-,24+,25-,26+,27+,29+,31+,32-/m1/s1
• InChIKey: AKNWMZDGUGHVHT-ZZYJNZMJSA-N
• XLogP: 6.83
• TPSA: 62.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.71
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoroindol-1-yl)pentan-1-one (CID 170262816) is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoroindol-1-yl)pentan-1-one.

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

The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoroindol-1-yl)pentan-1-one is C[C@H](CCC(=O)n1ccc2cc(F)ccc21)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

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

The InChIKey is AKNWMZDGUGHVHT-ZZYJNZMJSA-N. The full InChI is InChI=1S/C32H44FNO3/c1-19(4-11-30(37)34-15-13-20-16-22(33)6-10-28(20)34)25-8-9-26-24-7-5-21-17-23(35)12-14-31(21,2)27(24)18-29(36)32(25,26)3/h6,10,13,15-16,19,21,23-27,29,35-36H,4-5,7-9,11-12,14,17-18H2,1-3H3/t19-,21-,23-,24+,25-,26+,27+,29+,31+,32-/m1/s1.

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

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoroindol-1-yl)pentan-1-one has a molecular weight of 509.71 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoroindol-1-yl)pentan-1-one is sourced from PubChem (CID 170262816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170262816 — identifiers, structure, computed properties (public domain)

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