2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid

C30H32N2O7 — CID 70028926

IUPAC2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](C(C(=O)O)N(C)C)C(C)(C)O2
InChIInChI=1S/C30H32N2O7/c1-15(33)38-28-23-21(39-30(2,3)24(28)26(29(35)36)31(4)5)14-20(37-7)22-25(23)32(6)19-13-17-11-9-8-10-16(17)12-18(19)27(22)34/h8-14,24,26,28H,1-7H3,(H,35,36)/t24-,26?,28-/m1/s1
InChIKeyVBDBJDJHGXGRDC-FILBFNMPSA-N
MW532.59 g/mol
LogP4.26
Rot. Bonds5

About 2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid

2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid (PubChem CID 70028926) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid.

Molecular Properties

Compound Name2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid
PubChem CID70028926
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Name2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](C(C(=O)O)N(C)C)C(C)(C)O2
InChIInChI=1S/C30H32N2O7/c1-15(33)38-28-23-21(39-30(2,3)24(28)26(29(35)36)31(4)5)14-20(37-7)22-25(23)32(6)19-13-17-11-9-8-10-16(17)12-18(19)27(22)34/h8-14,24,26,28H,1-7H3,(H,35,36)/t24-,26?,28-/m1/s1
InChIKeyVBDBJDJHGXGRDC-FILBFNMPSA-N
XLogP4.26
TPSA107.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid?
The IUPAC name of 2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid (CID 70028926) is 2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid.
What is the SMILES notation for 2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid?
The canonical SMILES for 2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](C(C(=O)O)N(C)C)C(C)(C)O2.
What is the InChIKey of 2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid?
The InChIKey is VBDBJDJHGXGRDC-FILBFNMPSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-15(33)38-28-23-21(39-30(2,3)24(28)26(29(35)36)31(4)5)14-20(37-7)22-25(23)32(6)19-13-17-11-9-8-10-16(17)12-18(19)27(22)34/h8-14,24,26,28H,1-7H3,(H,35,36)/t24-,26?,28-/m1/s1.
What are the key properties of 2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid?
2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid has a molecular weight of 532.59 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid is sourced from PubChem (CID 70028926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).