(4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide

C33H46N2O4 — CID 73335696

IUPAC(4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide
SMILESCCNC(=O)[C@]12CCC(C)(C)CC1[C@@]1(O)C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H46N2O4/c1-9-35-26(38)32-14-12-27(2,3)18-23(32)33(39)24(36)16-22-29(6)17-20(19-34)25(37)28(4,5)21(29)10-11-30(22,7)31(33,8)13-15-32/h16-17,21,23,39H,9-15,18H2,1-8H3,(H,35,38)/t21-,23?,29-,30+,31-,32-,33+/m0/s1
InChIKeyGJOWRRJXYRYKDW-YXCZOUSGSA-N
MW534.74 g/mol
LogP5.46
Rot. Bonds2

About (4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide

(4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide (PubChem CID 73335696) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is (4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide
PubChem CID73335696
Molecular FormulaC33H46N2O4
Molecular Weight534.74 g/mol
Exact Mass534.35
IUPAC Name(4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide
SMILESCCNC(=O)[C@]12CCC(C)(C)CC1[C@@]1(O)C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H46N2O4/c1-9-35-26(38)32-14-12-27(2,3)18-23(32)33(39)24(36)16-22-29(6)17-20(19-34)25(37)28(4,5)21(29)10-11-30(22,7)31(33,8)13-15-32/h16-17,21,23,39H,9-15,18H2,1-8H3,(H,35,38)/t21-,23?,29-,30+,31-,32-,33+/m0/s1
InChIKeyGJOWRRJXYRYKDW-YXCZOUSGSA-N
XLogP5.46
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide?
The IUPAC name of (4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide (CID 73335696) is (4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide.
What is the SMILES notation for (4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide?
The canonical SMILES for (4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide is CCNC(=O)[C@]12CCC(C)(C)CC1[C@@]1(O)C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide?
The InChIKey is GJOWRRJXYRYKDW-YXCZOUSGSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-9-35-26(38)32-14-12-27(2,3)18-23(32)33(39)24(36)16-22-29(6)17-20(19-34)25(37)28(4,5)21(29)10-11-30(22,7)31(33,8)13-15-32/h16-17,21,23,39H,9-15,18H2,1-8H3,(H,35,38)/t21-,23?,29-,30+,31-,32-,33+/m0/s1.
What are the key properties of (4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide?
(4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide has a molecular weight of 534.74 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,6bR,8aR,12aS,14aS)-11-cyano-N-ethyl-14a-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxamide is sourced from PubChem (CID 73335696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).