(1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

C36H59NO13 — CID 162958320

About (1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

(1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione (PubChem CID 162958320) has the molecular formula C36H59NO13 and a molecular weight of 713.86 g/mol. Its IUPAC name is (1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione.

Molecular Properties

• Compound Name: (1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
• PubChem CID: 162958320
• Molecular Formula: C36H59NO13
• Molecular Weight: 713.86 g/mol
• Exact Mass: 713.40
• IUPAC Name: (1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
• SMILES: CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)CC[C@@H](C)C(=O)/C=C/[C@H]2O[C@@H]2[C@]1(O)COC1OC(C)C(O)C(OC)C1OC
• InChI: InChI=1S/C36H59NO13/c1-10-27-36(42,18-45-35-32(44-9)31(43-8)29(40)22(5)47-35)33-26(48-33)15-13-24(38)19(2)11-14-25(20(3)12-16-28(39)50-27)49-34-30(41)23(37(6)7)17-21(4)46-34/h12-13,15-16,19-23,25-27,29-35,40-42H,10-11,14,17-18H2,1-9H3/b15-13+,16-12+/t19-,20+,21?,22?,23?,25+,26-,27-,29?,30?,31?,32?,33+,34?,35?,36+/m1/s1
• InChIKey: DZMZYLHYVLHECU-KMZGNPJESA-N
• XLogP: 1.52
• TPSA: 175.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.86
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The IUPAC name of (1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione (CID 162958320) is (1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione.

What is the SMILES notation for (1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The canonical SMILES for (1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione is CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)CC[C@@H](C)C(=O)/C=C/[C@H]2O[C@@H]2[C@]1(O)COC1OC(C)C(O)C(OC)C1OC.

What is the InChIKey of (1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The InChIKey is DZMZYLHYVLHECU-KMZGNPJESA-N. The full InChI is InChI=1S/C36H59NO13/c1-10-27-36(42,18-45-35-32(44-9)31(43-8)29(40)22(5)47-35)33-26(48-33)15-13-24(38)19(2)11-14-25(20(3)12-16-28(39)50-27)49-34-30(41)23(37(6)7)17-21(4)46-34/h12-13,15-16,19-23,25-27,29-35,40-42H,10-11,14,17-18H2,1-9H3/b15-13+,16-12+/t19-,20+,21?,22?,23?,25+,26-,27-,29?,30?,31?,32?,33+,34?,35?,36+/m1/s1.

What are the key properties of (1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

(1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione has a molecular weight of 713.86 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione is sourced from PubChem (CID 162958320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).