(4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione

C36H50F3NO3 — CID 137651698

IUPAC(4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione
SMILESC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(C=C(C(=O)[C@]5(C)C(=O)N6CCCCC6)C(F)(F)F)C)C)[C@@H]2[C@H]1C)C)C
InChIInChI=1S/C36H50F3NO3/c1-21-11-13-31(3)15-16-33(5)23(27(31)22(21)2)19-25(41)28-32(4)20-24(36(37,38)39)29(42)35(7,26(32)12-14-34(28,33)6)30(43)40-17-9-8-10-18-40/h19-22,26-28H,8-18H2,1-7H3/t21-,22+,26-,27+,28-,31-,32+,33-,34-,35-/m1/s1
InChIKeyISOIQCAGYCSNFF-HACYNSBMSA-N
MW601.80 g/mol
LogP8.70
Rot. Bonds1

About (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione

(4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione (PubChem CID 137651698) has the molecular formula C36H50F3NO3 and a molecular weight of 601.80 g/mol. Its IUPAC name is (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione.

Molecular Properties

Compound Name(4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione
PubChem CID137651698
Molecular FormulaC36H50F3NO3
Molecular Weight601.80 g/mol
Exact Mass601.37
IUPAC Name(4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione
SMILESC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(C=C(C(=O)[C@]5(C)C(=O)N6CCCCC6)C(F)(F)F)C)C)[C@@H]2[C@H]1C)C)C
InChIInChI=1S/C36H50F3NO3/c1-21-11-13-31(3)15-16-33(5)23(27(31)22(21)2)19-25(41)28-32(4)20-24(36(37,38)39)29(42)35(7,26(32)12-14-34(28,33)6)30(43)40-17-9-8-10-18-40/h19-22,26-28H,8-18H2,1-7H3/t21-,22+,26-,27+,28-,31-,32+,33-,34-,35-/m1/s1
InChIKeyISOIQCAGYCSNFF-HACYNSBMSA-N
XLogP8.70
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity1310

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.80
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione?
The IUPAC name of (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione (CID 137651698) is (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione.
What is the SMILES notation for (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione?
The canonical SMILES for (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione is C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(C=C(C(=O)[C@]5(C)C(=O)N6CCCCC6)C(F)(F)F)C)C)[C@@H]2[C@H]1C)C)C.
What is the InChIKey of (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione?
The InChIKey is ISOIQCAGYCSNFF-HACYNSBMSA-N. The full InChI is InChI=1S/C36H50F3NO3/c1-21-11-13-31(3)15-16-33(5)23(27(31)22(21)2)19-25(41)28-32(4)20-24(36(37,38)39)29(42)35(7,26(32)12-14-34(28,33)6)30(43)40-17-9-8-10-18-40/h19-22,26-28H,8-18H2,1-7H3/t21-,22+,26-,27+,28-,31-,32+,33-,34-,35-/m1/s1.
What are the key properties of (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione?
(4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione has a molecular weight of 601.80 g/mol, XLogP of 8.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-4-(piperidine-1-carbonyl)-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-3,14-dione is sourced from PubChem (CID 137651698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).