(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one

About (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one

(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one (PubChem CID 11388463) has the molecular formula C40H61NO8Si and a molecular weight of 712.01 g/mol. Its IUPAC name is (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one.

Molecular Properties

Compound Name	(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
PubChem CID	11388463
Molecular Formula	C40H61NO8Si
Molecular Weight	712.01 g/mol
Exact Mass	711.42
IUPAC Name	(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
SMILES	C=C1C[C@@H]2C[C@@H]3C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](C(C)=O)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C
InChI	InChI=1S/C40H61NO8Si/c1-23(2)50(24(3)4,25(5)6)49-33-20-32-19-31-18-26(7)17-30(45-31)13-11-16-38(43)48-39-27(8)35(47-40(28(39)9)29(10)42)14-12-15-37-41-34(22-44-37)36(21-33)46-32/h11-12,15-16,22-25,27-28,30-33,35-36,39-40H,7,13-14,17-21H2,1-6,8-10H3/b15-12+,16-11-/t27-,28+,30-,31+,32+,33+,35+,36+,39-,40+/m0/s1
InChIKey	WJPYOXVHBZBCJF-OMJTWIPHSA-N
XLogP	8.85
TPSA	106.32 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.01
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

The IUPAC name of (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one (CID 11388463) is (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one.

What is the SMILES notation for (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

The canonical SMILES for (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one is C=C1C[C@@H]2C[C@@H]3C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](C(C)=O)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C.

What is the InChIKey of (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

The InChIKey is WJPYOXVHBZBCJF-OMJTWIPHSA-N. The full InChI is InChI=1S/C40H61NO8Si/c1-23(2)50(24(3)4,25(5)6)49-33-20-32-19-31-18-26(7)17-30(45-31)13-11-16-38(43)48-39-27(8)35(47-40(28(39)9)29(10)42)14-12-15-37-41-34(22-44-37)36(21-33)46-32/h11-12,15-16,22-25,27-28,30-33,35-36,39-40H,7,13-14,17-21H2,1-6,8-10H3/b15-12+,16-11-/t27-,28+,30-,31+,32+,33+,35+,36+,39-,40+/m0/s1.

What are the key properties of (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one has a molecular weight of 712.01 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-acetyl-12,31-dimethyl-21-methylidene-27-tri(propan-2-yl)silyloxy-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one is sourced from PubChem (CID 11388463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).