(2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one

C35H61NO12 — CID 22771120

About (2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one

(2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one (PubChem CID 22771120) has the molecular formula C35H61NO12 and a molecular weight of 687.87 g/mol. Its IUPAC name is (2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one.

Molecular Properties

• Compound Name: (2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
• PubChem CID: 22771120
• Molecular Formula: C35H61NO12
• Molecular Weight: 687.87 g/mol
• Exact Mass: 687.42
• IUPAC Name: (2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
• SMILES: CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H]1C
• InChI: InChI=1S/C35H61NO12/c1-12-23(37)35(10,41)30-18(4)26-16(2)14-34(9,48-26)29(47-32-25(38)22(36)13-17(3)43-32)19(5)27(20(6)31(40)46-30)45-24-15-33(8,42-11)28(39)21(7)44-24/h17-25,27-30,32,37-39,41H,12-15,36H2,1-11H3/t17-,18-,19+,20-,21+,22+,23-,24?,25-,27+,28+,29-,30-,32?,33-,34+,35-/m1/s1
• InChIKey: LTAFHUWVSYVJDY-NGKLYOFLSA-N
• XLogP: 2.29
• TPSA: 188.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.87
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one?

The IUPAC name of (2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one (CID 22771120) is (2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one.

What is the SMILES notation for (2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one?

The canonical SMILES for (2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one is CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H]1C.

What is the InChIKey of (2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one?

The InChIKey is LTAFHUWVSYVJDY-NGKLYOFLSA-N. The full InChI is InChI=1S/C35H61NO12/c1-12-23(37)35(10,41)30-18(4)26-16(2)14-34(9,48-26)29(47-32-25(38)22(36)13-17(3)43-32)19(5)27(20(6)31(40)46-30)45-24-15-33(8,42-11)28(39)21(7)44-24/h17-25,27-30,32,37-39,41H,12-15,36H2,1-11H3/t17-,18-,19+,20-,21+,22+,23-,24?,25-,27+,28+,29-,30-,32?,33-,34+,35-/m1/s1.

What are the key properties of (2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one?

(2S,3R,6R,7S,8S,9R,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one has a molecular weight of 687.87 g/mol, XLogP of 2.29, 8 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,10S)-9-[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one is sourced from PubChem (CID 22771120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).