(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

IUPAC(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
SMILESC[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
InChIInChI=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
InChIKeyAKNWMZDGUGHVHT-ZZYJNZMJSA-N
MW509.71 g/mol
LogP6.83
Rot. Bonds4

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 CID170262816
Molecular FormulaC32H44FNO3
Molecular Weight509.71 g/mol
Exact Mass509.33
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
SMILESC[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
InChIInChI=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
InChIKeyAKNWMZDGUGHVHT-ZZYJNZMJSA-N
XLogP6.83
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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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).