[(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite

C37H41N3O7 — CID 137444803

IUPAC[(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite
SMILESCNCCc1cc(OC)c2cc1CCc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c3c(cc(OC)c(ON=O)c3O2)CCN1C
InChIInChI=1S/C37H41N3O7/c1-38-16-14-26-20-31(43-4)33-21-25(26)10-6-23-7-11-28(12-8-23)45-32-19-24(9-13-30(32)42-3)18-29-35-27(15-17-40(29)2)22-34(44-5)36(47-39-41)37(35)46-33/h7-9,11-13,19-22,29,38H,6,10,14-18H2,1-5H3/t29-/m0/s1
InChIKeyWLLLLLZWCASBGG-LJAQVGFWSA-N
MW639.75 g/mol
LogP6.99
Rot. Bonds8

About [(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite

[(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite (PubChem CID 137444803) has the molecular formula C37H41N3O7 and a molecular weight of 639.75 g/mol. Its IUPAC name is [(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite.

Molecular Properties

Compound Name[(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite
PubChem CID137444803
Molecular FormulaC37H41N3O7
Molecular Weight639.75 g/mol
Exact Mass639.29
IUPAC Name[(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite
SMILESCNCCc1cc(OC)c2cc1CCc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c3c(cc(OC)c(ON=O)c3O2)CCN1C
InChIInChI=1S/C37H41N3O7/c1-38-16-14-26-20-31(43-4)33-21-25(26)10-6-23-7-11-28(12-8-23)45-32-19-24(9-13-30(32)42-3)18-29-35-27(15-17-40(29)2)22-34(44-5)36(47-39-41)37(35)46-33/h7-9,11-13,19-22,29,38H,6,10,14-18H2,1-5H3/t29-/m0/s1
InChIKeyWLLLLLZWCASBGG-LJAQVGFWSA-N
XLogP6.99
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite?
The IUPAC name of [(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite (CID 137444803) is [(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite.
What is the SMILES notation for [(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite?
The canonical SMILES for [(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite is CNCCc1cc(OC)c2cc1CCc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c3c(cc(OC)c(ON=O)c3O2)CCN1C.
What is the InChIKey of [(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite?
The InChIKey is WLLLLLZWCASBGG-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H41N3O7/c1-38-16-14-26-20-31(43-4)33-21-25(26)10-6-23-7-11-28(12-8-23)45-32-19-24(9-13-30(32)42-3)18-29-35-27(15-17-40(29)2)22-34(44-5)36(47-39-41)37(35)46-33/h7-9,11-13,19-22,29,38H,6,10,14-18H2,1-5H3/t29-/m0/s1.
What are the key properties of [(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite?
[(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite has a molecular weight of 639.75 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite is sourced from PubChem (CID 137444803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).