(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide

C32H44N2O4 — CID 169018161

IUPAC(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)C[C@@H](C(=O)NCC)C5CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@](C)(O)C1=O
InChIInChI=1S/C32H44N2O4/c1-9-34-27(37)20-16-28(2,3)15-19-18(20)10-12-31(6)25(19)22(35)14-24-29(4)17-21(33-8)26(36)32(7,38)23(29)11-13-30(24,31)5/h14,17-20,23,25,38H,9-13,15-16H2,1-7H3,(H,34,37)/t18?,19-,20-,23-,25+,29+,30-,31-,32+/m1/s1
InChIKeyZRGSZRNHNYSSQM-FFWZWCIESA-N
MW520.71 g/mol
LogP5.28
Rot. Bonds2

About (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide

(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide (PubChem CID 169018161) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide.

Molecular Properties

Compound Name(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide
PubChem CID169018161
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)C[C@@H](C(=O)NCC)C5CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@](C)(O)C1=O
InChIInChI=1S/C32H44N2O4/c1-9-34-27(37)20-16-28(2,3)15-19-18(20)10-12-31(6)25(19)22(35)14-24-29(4)17-21(33-8)26(36)32(7,38)23(29)11-13-30(24,31)5/h14,17-20,23,25,38H,9-13,15-16H2,1-7H3,(H,34,37)/t18?,19-,20-,23-,25+,29+,30-,31-,32+/m1/s1
InChIKeyZRGSZRNHNYSSQM-FFWZWCIESA-N
XLogP5.28
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide with MolForge

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Related Compounds

1-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-3-ethylurea
CID 123246412
(4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione
CID 160618122
methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate
CID 169018130
N-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-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 123357179
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203289
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(cyclopropylmethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157221092
N-[4-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2-oxobutyl]acetamide
CID 157069113
2-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N-(2,2-difluoroethyl)acetamide
CID 88892327
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylphosphorylmethyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698755
N-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2,2-trifluoroacetamide
CID 123382653
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-isocyanato-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203254
methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-11-isocyano-9-(methoxymethoxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 59203413

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide?
The IUPAC name of (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide (CID 169018161) is (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide.
What is the SMILES notation for (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide?
The canonical SMILES for (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)C[C@@H](C(=O)NCC)C5CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@](C)(O)C1=O.
What is the InChIKey of (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide?
The InChIKey is ZRGSZRNHNYSSQM-FFWZWCIESA-N. The full InChI is InChI=1S/C32H44N2O4/c1-9-34-27(37)20-16-28(2,3)15-19-18(20)10-12-31(6)25(19)22(35)14-24-29(4)17-21(33-8)26(36)32(7,38)23(29)11-13-30(24,31)5/h14,17-20,23,25,38H,9-13,15-16H2,1-7H3,(H,34,37)/t18?,19-,20-,23-,25+,29+,30-,31-,32+/m1/s1.
What are the key properties of (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide?
(4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide has a molecular weight of 520.71 g/mol, XLogP of 5.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,6bS,8aR,9S,12aS,14aR,14bR)-N-ethyl-9-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4-carboxamide is sourced from PubChem (CID 169018161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).