(1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C44H71NO12 — CID 130464573

About (1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

(1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 130464573) has the molecular formula C44H71NO12 and a molecular weight of 806.05 g/mol. Its IUPAC name is (1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 130464573
• Molecular Formula: C44H71NO12
• Molecular Weight: 806.05 g/mol
• Exact Mass: 805.50
• IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: C=CC[C@@H]1/C=C(\C)C[C@H](C)CC(OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/CC[C@@H](OC)[C@H](O)CC)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C44H71NO12/c1-11-16-31-22-26(3)21-27(4)23-37(54-9)40-38(55-10)24-29(6)44(52,57-40)41(49)42(50)45-20-14-13-18-32(45)43(51)56-39(30(7)34(47)25-35(31)48)28(5)17-15-19-36(53-8)33(46)12-2/h11,17,22,27,29-34,36-40,46-47,52H,1,12-16,18-21,23-25H2,2-10H3/b26-22+,28-17+/t27-,29+,30+,31+,32-,33+,34-,36+,37?,38-,39+,40+,44+/m0/s1
• InChIKey: XIJCVRIIEVOXQM-UDRINDDOSA-N
• XLogP: 5.03
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.05
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of (1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 130464573) is (1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for (1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for (1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is C=CC[C@@H]1/C=C(\C)C[C@H](C)CC(OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/CC[C@@H](OC)[C@H](O)CC)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of (1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is XIJCVRIIEVOXQM-UDRINDDOSA-N. The full InChI is InChI=1S/C44H71NO12/c1-11-16-31-22-26(3)21-27(4)23-37(54-9)40-38(55-10)24-29(6)44(52,57-40)41(49)42(50)45-20-14-13-18-32(45)43(51)56-39(30(7)34(47)25-35(31)48)28(5)17-15-19-36(53-8)33(46)12-2/h11,17,22,27,29-34,36-40,46-47,52H,1,12-16,18-21,23-25H2,2-10H3/b26-22+,28-17+/t27-,29+,30+,31+,32-,33+,34-,36+,37?,38-,39+,40+,44+/m0/s1.

What are the key properties of (1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

(1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 806.05 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-1,14-dihydroxy-12-[(E,6R,7R)-7-hydroxy-6-methoxynon-2-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 130464573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).