(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

C39H55FN2O4 — CID 66767926

IUPAC(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C39H55FN2O4/c1-34(2)29-12-15-39(7)31(37(29,5)14-13-30(34)46-21-20-42-32(44)24-8-10-25(40)11-9-24)28(43)22-26-27-23-36(4,33(41)45)17-16-35(27,3)18-19-38(26,39)6/h8-11,22,27,29-31H,12-21,23H2,1-7H3,(H2,41,45)(H,42,44)/t27-,29?,30+,31-,35-,36+,37+,38-,39-/m1/s1
InChIKeyHEZVWZISOCAVMM-CFYKGGKHSA-N
MW634.88 g/mol
LogP7.41
Rot. Bonds6

About (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 66767926) has the molecular formula C39H55FN2O4 and a molecular weight of 634.88 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID66767926
Molecular FormulaC39H55FN2O4
Molecular Weight634.88 g/mol
Exact Mass634.41
IUPAC Name(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C39H55FN2O4/c1-34(2)29-12-15-39(7)31(37(29,5)14-13-30(34)46-21-20-42-32(44)24-8-10-25(40)11-9-24)28(43)22-26-27-23-36(4,33(41)45)17-16-35(27,3)18-19-38(26,39)6/h8-11,22,27,29-31H,12-21,23H2,1-7H3,(H2,41,45)(H,42,44)/t27-,29?,30+,31-,35-,36+,37+,38-,39-/m1/s1
InChIKeyHEZVWZISOCAVMM-CFYKGGKHSA-N
XLogP7.41
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.88
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 66767926) is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The InChIKey is HEZVWZISOCAVMM-CFYKGGKHSA-N. The full InChI is InChI=1S/C39H55FN2O4/c1-34(2)29-12-15-39(7)31(37(29,5)14-13-30(34)46-21-20-42-32(44)24-8-10-25(40)11-9-24)28(43)22-26-27-23-36(4,33(41)45)17-16-35(27,3)18-19-38(26,39)6/h8-11,22,27,29-31H,12-21,23H2,1-7H3,(H2,41,45)(H,42,44)/t27-,29?,30+,31-,35-,36+,37+,38-,39-/m1/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 634.88 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 66767926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).