(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

C35H63NO12 — CID 87087320

About (2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (PubChem CID 87087320) has the molecular formula C35H63NO12 and a molecular weight of 689.88 g/mol. Its IUPAC name is (2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-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)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• PubChem CID: 87087320
• Molecular Formula: C35H63NO12
• Molecular Weight: 689.88 g/mol
• Exact Mass: 689.44
• IUPAC Name: (2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-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]2CC3(OC)O[C@H]3C(C)O2)[C@H](C)[C@@H](OOC(C)CC(NC)C(C)O)[C@@]2(C)CC(C)C(O2)[C@@H]1C
• InChI: InChI=1S/C35H63NO12/c1-13-25(38)34(10,40)30-19(4)27-17(2)15-33(9,45-27)29(48-47-18(3)14-24(36-11)22(7)37)20(5)28(21(6)32(39)44-30)43-26-16-35(41-12)31(46-35)23(8)42-26/h17-31,36-38,40H,13-16H2,1-12H3/t17?,18?,19-,20-,21+,22?,23?,24?,25+,26-,27?,28-,29+,30+,31-,33+,34+,35?/m0/s1
• InChIKey: RNLNQYLQFWQSFM-FAIUCGQLSA-N
• XLogP: 2.85
• TPSA: 166.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.88
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-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)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (CID 87087320) is (2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-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)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-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)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-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]2CC3(OC)O[C@H]3C(C)O2)[C@H](C)[C@@H](OOC(C)CC(NC)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)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The InChIKey is RNLNQYLQFWQSFM-FAIUCGQLSA-N. The full InChI is InChI=1S/C35H63NO12/c1-13-25(38)34(10,40)30-19(4)27-17(2)15-33(9,45-27)29(48-47-18(3)14-24(36-11)22(7)37)20(5)28(21(6)32(39)44-30)43-26-16-35(41-12)31(46-35)23(8)42-26/h17-31,36-38,40H,13-16H2,1-12H3/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)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one has a molecular weight of 689.88 g/mol, XLogP of 2.85, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[5-hydroxy-4-(methylamino)hexan-2-yl]peroxy-7-[[(1S,4R)-6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is sourced from PubChem (CID 87087320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).