(1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

C36H49F2NO5 — CID 166510718

IUPAC(1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(CC(=O)[C@H](N)CCCCCCc5ccc(C(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C36H49F2NO5/c1-21-15-29-35(43,31(21)42)18-24(20-40)16-26-30-33(3,4)34(30,17-22(2)36(26,29)44)19-28(41)27(39)10-8-6-5-7-9-23-11-13-25(14-12-23)32(37)38/h11-16,22,26-27,29-30,32,40,43-44H,5-10,17-20,39H2,1-4H3/t22-,26+,27-,29-,30-,34+,35-,36-/m1/s1
InChIKeyRXLQCTJHHKYJBN-FTYAWYFUSA-N
MW613.79 g/mol
LogP5.63
Rot. Bonds12

About (1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

(1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (PubChem CID 166510718) has the molecular formula C36H49F2NO5 and a molecular weight of 613.79 g/mol. Its IUPAC name is (1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.

Molecular Properties

Compound Name(1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
PubChem CID166510718
Molecular FormulaC36H49F2NO5
Molecular Weight613.79 g/mol
Exact Mass613.36
IUPAC Name(1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(CC(=O)[C@H](N)CCCCCCc5ccc(C(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C36H49F2NO5/c1-21-15-29-35(43,31(21)42)18-24(20-40)16-26-30-33(3,4)34(30,17-22(2)36(26,29)44)19-28(41)27(39)10-8-6-5-7-9-23-11-13-25(14-12-23)32(37)38/h11-16,22,26-27,29-30,32,40,43-44H,5-10,17-20,39H2,1-4H3/t22-,26+,27-,29-,30-,34+,35-,36-/m1/s1
InChIKeyRXLQCTJHHKYJBN-FTYAWYFUSA-N
XLogP5.63
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.79
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The IUPAC name of (1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (CID 166510718) is (1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.
What is the SMILES notation for (1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The canonical SMILES for (1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(CC(=O)[C@H](N)CCCCCCc5ccc(C(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.
What is the InChIKey of (1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The InChIKey is RXLQCTJHHKYJBN-FTYAWYFUSA-N. The full InChI is InChI=1S/C36H49F2NO5/c1-21-15-29-35(43,31(21)42)18-24(20-40)16-26-30-33(3,4)34(30,17-22(2)36(26,29)44)19-28(41)27(39)10-8-6-5-7-9-23-11-13-25(14-12-23)32(37)38/h11-16,22,26-27,29-30,32,40,43-44H,5-10,17-20,39H2,1-4H3/t22-,26+,27-,29-,30-,34+,35-,36-/m1/s1.
What are the key properties of (1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
(1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one has a molecular weight of 613.79 g/mol, XLogP of 5.63, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,10S,11R,13S,15R)-13-[(3R)-3-amino-9-[4-(difluoromethyl)phenyl]-2-oxononyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is sourced from PubChem (CID 166510718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).