(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide

C33H52N2O4 — CID 90736915

IUPAC(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
SMILESCONC(OC)=C1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(N)=O)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C33H52N2O4/c1-28(2)20(26(38-8)35-39-9)10-12-31(5)24(28)11-13-33(7)25(31)23(36)18-21-22-19-30(4,27(34)37)15-14-29(22,3)16-17-32(21,33)6/h18,22,24-25,35H,10-17,19H2,1-9H3,(H2,34,37)/t22-,24?,25+,29+,30-,31-,32+,33+/m0/s1
InChIKeyLMLVCWSGADCBIS-ONFVFKBHSA-N
MW540.79 g/mol
LogP6.46
Rot. Bonds4

About (2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide

(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide (PubChem CID 90736915) has the molecular formula C33H52N2O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
PubChem CID90736915
Molecular FormulaC33H52N2O4
Molecular Weight540.79 g/mol
Exact Mass540.39
IUPAC Name(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
SMILESCONC(OC)=C1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(N)=O)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C33H52N2O4/c1-28(2)20(26(38-8)35-39-9)10-12-31(5)24(28)11-13-33(7)25(31)23(36)18-21-22-19-30(4,27(34)37)15-14-29(22,3)16-17-32(21,33)6/h18,22,24-25,35H,10-17,19H2,1-9H3,(H2,34,37)/t22-,24?,25+,29+,30-,31-,32+,33+/m0/s1
InChIKeyLMLVCWSGADCBIS-ONFVFKBHSA-N
XLogP6.46
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 139485006
methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
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 77186269
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(methoxyamino)-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-carboxylic acid
CID 52947144
[[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] acetate
CID 90782369
[[(3R,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-hydroxymethyl] acetate
CID 91131217
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS)-10-amino-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-carboxylate
CID 157457823
hexyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 155223739
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 25180384
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 91186081
methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate
CID 71677511
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide
CID 91055580

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide (CID 90736915) is (2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide is CONC(OC)=C1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(N)=O)CC[C@]4(C)CC[C@]23C)C1(C)C.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
The InChIKey is LMLVCWSGADCBIS-ONFVFKBHSA-N. The full InChI is InChI=1S/C33H52N2O4/c1-28(2)20(26(38-8)35-39-9)10-12-31(5)24(28)11-13-33(7)25(31)23(36)18-21-22-19-30(4,27(34)37)15-14-29(22,3)16-17-32(21,33)6/h18,22,24-25,35H,10-17,19H2,1-9H3,(H2,34,37)/t22-,24?,25+,29+,30-,31-,32+,33+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide has a molecular weight of 540.79 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide is sourced from PubChem (CID 90736915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).