(2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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

C39H56N2O4 — CID 91606116

IUPAC(2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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
SMILESCC(=O)Nc1cccc(OCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CCCC(C)(C)C6CC[C@]54C)[C@@H]3C2)c1
InChIInChI=1S/C39H56N2O4/c1-25(42)41-26-11-9-12-27(21-26)45-24-40-33(44)36(5)18-17-35(4)19-20-38(7)28(29(35)23-36)22-30(43)32-37(6)15-10-14-34(2,3)31(37)13-16-39(32,38)8/h9,11-12,21-22,29,31-32H,10,13-20,23-24H2,1-8H3,(H,40,44)(H,41,42)/t29-,31?,32+,35+,36-,37-,38+,39+/m0/s1
InChIKeyWFRIFAVAKHGQQQ-VBBWKGRVSA-N
MW616.89 g/mol
LogP8.47
Rot. Bonds5

About (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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 91606116) has the molecular formula C39H56N2O4 and a molecular weight of 616.89 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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 CID91606116
Molecular FormulaC39H56N2O4
Molecular Weight616.89 g/mol
Exact Mass616.42
IUPAC Name(2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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
SMILESCC(=O)Nc1cccc(OCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CCCC(C)(C)C6CC[C@]54C)[C@@H]3C2)c1
InChIInChI=1S/C39H56N2O4/c1-25(42)41-26-11-9-12-27(21-26)45-24-40-33(44)36(5)18-17-35(4)19-20-38(7)28(29(35)23-36)22-30(43)32-37(6)15-10-14-34(2,3)31(37)13-16-39(32,38)8/h9,11-12,21-22,29,31-32H,10,13-20,23-24H2,1-8H3,(H,40,44)(H,41,42)/t29-,31?,32+,35+,36-,37-,38+,39+/m0/s1
InChIKeyWFRIFAVAKHGQQQ-VBBWKGRVSA-N
XLogP8.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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 91606116) is (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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 CC(=O)Nc1cccc(OCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CCCC(C)(C)C6CC[C@]54C)[C@@H]3C2)c1.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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 WFRIFAVAKHGQQQ-VBBWKGRVSA-N. The full InChI is InChI=1S/C39H56N2O4/c1-25(42)41-26-11-9-12-27(21-26)45-24-40-33(44)36(5)18-17-35(4)19-20-38(7)28(29(35)23-36)22-30(43)32-37(6)15-10-14-34(2,3)31(37)13-16-39(32,38)8/h9,11-12,21-22,29,31-32H,10,13-20,23-24H2,1-8H3,(H,40,44)(H,41,42)/t29-,31?,32+,35+,36-,37-,38+,39+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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 616.89 g/mol, XLogP of 8.47, 5 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,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-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 91606116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).