(1R,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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

C36H46N2O8 — CID 90806616

About (1R,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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 90806616) has the molecular formula C36H46N2O8 and a molecular weight of 634.77 g/mol. Its IUPAC name is (1R,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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: 90806616
• Molecular Formula: C36H46N2O8
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.33
• IUPAC Name: (1R,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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)C[C@@H](O3)c3coc(n3)C=CC[C@H]3O[C@@H](C(C)=Cc4coc(C)n4)[C@H](C)[C@@H](OC(=O)C=CC[C@@H](C1)O2)[C@H]3C
• InChI: InChI=1S/C36H46N2O8/c1-20-12-27-8-6-11-34(40)46-36-22(3)31(45-35(23(36)4)21(2)14-25-18-41-24(5)37-25)9-7-10-33-38-30(19-42-33)32-16-26(39)15-29(44-32)17-28(13-20)43-27/h6-7,10-11,14,18-19,22-23,26-29,31-32,35-36,39H,1,8-9,12-13,15-17H2,2-5H3/t22-,23-,26+,27-,28+,29-,31+,32+,35-,36-/m0/s1
• InChIKey: CKZHVCFUZZZZBS-HACUWZRZSA-N
• XLogP: 6.46
• TPSA: 126.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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 90806616) is (1R,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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)C[C@@H](O3)c3coc(n3)C=CC[C@H]3O[C@@H](C(C)=Cc4coc(C)n4)[C@H](C)[C@@H](OC(=O)C=CC[C@@H](C1)O2)[C@H]3C.

What is the InChIKey of (1R,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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 CKZHVCFUZZZZBS-HACUWZRZSA-N. The full InChI is InChI=1S/C36H46N2O8/c1-20-12-27-8-6-11-34(40)46-36-22(3)31(45-35(23(36)4)21(2)14-25-18-41-24(5)37-25)9-7-10-33-38-30(19-42-33)32-16-26(39)15-29(44-32)17-28(13-20)43-27/h6-7,10-11,14,18-19,22-23,26-29,31-32,35-36,39H,1,8-9,12-13,15-17H2,2-5H3/t22-,23-,26+,27-,28+,29-,31+,32+,35-,36-/m0/s1.

What are the key properties of (1R,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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 634.77 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-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 90806616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).