(2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

C35H65NO12 — CID 87087331

About (2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

(2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (PubChem CID 87087331) has the molecular formula C35H65NO12 and a molecular weight of 691.90 g/mol. Its IUPAC name is (2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

Molecular Properties

• Compound Name: (2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• PubChem CID: 87087331
• Molecular Formula: C35H65NO12
• Molecular Weight: 691.90 g/mol
• Exact Mass: 691.45
• IUPAC Name: (2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• SMILES: CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](OOC(C)CC(N)C(C)O)[C@@]2(C)CC(C)C(O2)[C@@H]1C
• InChI: InChI=1S/C35H65NO12/c1-13-25(38)35(11,41)31-19(4)27-17(2)15-34(10,46-27)30(48-47-18(3)14-24(36)22(7)37)20(5)28(21(6)32(40)45-31)44-26-16-33(9,42-12)29(39)23(8)43-26/h17-31,37-39,41H,13-16,36H2,1-12H3/t17?,18?,19-,20-,21+,22?,23?,24?,25+,26-,27?,28-,29-,30+,31+,33?,34+,35+/m0/s1
• InChIKey: LNWBAAGPUJANQS-YOMUVHFQSA-N
• XLogP: 2.62
• TPSA: 188.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.90
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The IUPAC name of (2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (CID 87087331) is (2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

What is the SMILES notation for (2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The canonical SMILES for (2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](OOC(C)CC(N)C(C)O)[C@@]2(C)CC(C)C(O2)[C@@H]1C.

What is the InChIKey of (2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The InChIKey is LNWBAAGPUJANQS-YOMUVHFQSA-N. The full InChI is InChI=1S/C35H65NO12/c1-13-25(38)35(11,41)31-19(4)27-17(2)15-34(10,46-27)30(48-47-18(3)14-24(36)22(7)37)20(5)28(21(6)32(40)45-31)44-26-16-33(9,42-12)29(39)23(8)43-26/h17-31,37-39,41H,13-16,36H2,1-12H3/t17?,18?,19-,20-,21+,22?,23?,24?,25+,26-,27?,28-,29-,30+,31+,33?,34+,35+/m0/s1.

What are the key properties of (2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

(2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one has a molecular weight of 691.90 g/mol, XLogP of 2.62, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R,7S,8S,9R,10R)-9-(4-amino-5-hydroxyhexan-2-yl)peroxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is sourced from PubChem (CID 87087331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).