(1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide

C36H57N5O3 — CID 141467584

IUPAC(1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILES[H]/N=C(/N=C(/N)N1CCOCC1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C36H57N5O3/c1-22-10-15-36(29(43)39-30(37)40-31(38)41-18-20-44-21-19-41)17-16-34(6)24(28(36)23(22)2)8-9-26-33(5)13-12-27(42)32(3,4)25(33)11-14-35(26,34)7/h8,22-23,25-26,28H,9-21H2,1-7H3,(H4,37,38,39,40,43)/t22-,23+,25?,26?,28?,33+,34-,35-,36+/m1/s1
InChIKeyVTEXKGNOMLDQPW-ORNVCGNNSA-N
MW607.88 g/mol
LogP5.91
Rot. Bonds1

About (1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide

(1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 141467584) has the molecular formula C36H57N5O3 and a molecular weight of 607.88 g/mol. Its IUPAC name is (1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

Compound Name(1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide
PubChem CID141467584
Molecular FormulaC36H57N5O3
Molecular Weight607.88 g/mol
Exact Mass607.45
IUPAC Name(1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILES[H]/N=C(/N=C(/N)N1CCOCC1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C36H57N5O3/c1-22-10-15-36(29(43)39-30(37)40-31(38)41-18-20-44-21-19-41)17-16-34(6)24(28(36)23(22)2)8-9-26-33(5)13-12-27(42)32(3,4)25(33)11-14-35(26,34)7/h8,22-23,25-26,28H,9-21H2,1-7H3,(H4,37,38,39,40,43)/t22-,23+,25?,26?,28?,33+,34-,35-,36+/m1/s1
InChIKeyVTEXKGNOMLDQPW-ORNVCGNNSA-N
XLogP5.91
TPSA120.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.88
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The IUPAC name of (1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide (CID 141467584) is (1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide.
What is the SMILES notation for (1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The canonical SMILES for (1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide is [H]/N=C(/N=C(/N)N1CCOCC1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The InChIKey is VTEXKGNOMLDQPW-ORNVCGNNSA-N. The full InChI is InChI=1S/C36H57N5O3/c1-22-10-15-36(29(43)39-30(37)40-31(38)41-18-20-44-21-19-41)17-16-34(6)24(28(36)23(22)2)8-9-26-33(5)13-12-27(42)32(3,4)25(33)11-14-35(26,34)7/h8,22-23,25-26,28H,9-21H2,1-7H3,(H4,37,38,39,40,43)/t22-,23+,25?,26?,28?,33+,34-,35-,36+/m1/s1.
What are the key properties of (1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
(1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 607.88 g/mol, XLogP of 5.91, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 141467584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).