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

C39H50N2O5 — CID 73387681

IUPAC(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1
InChIInChI=1S/C39H50N2O5/c1-33(2)27-13-14-37(6)28(36(27,5)20-25(22-40)31(33)43)19-30(42)39(45)29-21-35(4,16-15-34(29,3)17-18-38(37,39)7)32(44)41-23-24-11-9-10-12-26(24)46-8/h9-12,19-20,27,29,45H,13-18,21,23H2,1-8H3,(H,41,44)/t27-,29+,34+,35-,36-,37+,38-,39+/m0/s1
InChIKeyWDTWVZJLDXCTFL-VUALANRPSA-N
MW626.84 g/mol
LogP6.65
Rot. Bonds4

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

(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 73387681) has the molecular formula C39H50N2O5 and a molecular weight of 626.84 g/mol. Its IUPAC name is (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
PubChem CID73387681
Molecular FormulaC39H50N2O5
Molecular Weight626.84 g/mol
Exact Mass626.37
IUPAC Name(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1
InChIInChI=1S/C39H50N2O5/c1-33(2)27-13-14-37(6)28(36(27,5)20-25(22-40)31(33)43)19-30(42)39(45)29-21-35(4,16-15-34(29,3)17-18-38(37,39)7)32(44)41-23-24-11-9-10-12-26(24)46-8/h9-12,19-20,27,29,45H,13-18,21,23H2,1-8H3,(H,41,44)/t27-,29+,34+,35-,36-,37+,38-,39+/m0/s1
InChIKeyWDTWVZJLDXCTFL-VUALANRPSA-N
XLogP6.65
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-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

Related Compounds

11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
CID 90003930
11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
CID 140635617
(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(1,2-oxazol-5-ylmethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
CID 73387687
(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-(4-hydroxy-2-methylbutyl)-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
CID 122509507
(1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
CID 86302454
2-[(4aR,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 58456495
(1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide
CID 150629214
(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 142370103
N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide
CID 156517280
N-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]ethanesulfonamide
CID 66884003
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 156875052
(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 70672785

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The IUPAC name of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (CID 73387681) is (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is COc1ccccc1CNC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1.
What is the InChIKey of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is WDTWVZJLDXCTFL-VUALANRPSA-N. The full InChI is InChI=1S/C39H50N2O5/c1-33(2)27-13-14-37(6)28(36(27,5)20-25(22-40)31(33)43)19-30(42)39(45)29-21-35(4,16-15-34(29,3)17-18-38(37,39)7)32(44)41-23-24-11-9-10-12-26(24)46-8/h9-12,19-20,27,29,45H,13-18,21,23H2,1-8H3,(H,41,44)/t27-,29+,34+,35-,36-,37+,38-,39+/m0/s1.
What are the key properties of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 626.84 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-[(2-methoxyphenyl)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 73387681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).