(1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

C29H36O12 — CID 11969977

IUPAC(1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
SMILESCOc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)OCC(O)C(O)C(O)C(O)CO)O4
InChIInChI=1S/C29H36O12/c1-29(2,39-11-17(32)27(35)26(34)16(31)10-30)23-8-15-18(40-23)6-5-13-25(33)24-14-7-20(36-3)21(37-4)9-19(14)38-12-22(24)41-28(13)15/h5-7,9,16-17,22-24,26-27,30-32,34-35H,8,10-12H2,1-4H3/t16?,17?,22-,23-,24+,26?,27?/m1/s1
InChIKeyBQBXUPJLQJEVQZ-YZNZILFUSA-N
MW576.60 g/mol
LogP0.36
Rot. Bonds10

About (1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

(1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one (PubChem CID 11969977) has the molecular formula C29H36O12 and a molecular weight of 576.60 g/mol. Its IUPAC name is (1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one.

Molecular Properties

Compound Name(1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
PubChem CID11969977
Molecular FormulaC29H36O12
Molecular Weight576.60 g/mol
Exact Mass576.22
IUPAC Name(1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
SMILESCOc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)OCC(O)C(O)C(O)C(O)CO)O4
InChIInChI=1S/C29H36O12/c1-29(2,39-11-17(32)27(35)26(34)16(31)10-30)23-8-15-18(40-23)6-5-13-25(33)24-14-7-20(36-3)21(37-4)9-19(14)38-12-22(24)41-28(13)15/h5-7,9,16-17,22-24,26-27,30-32,34-35H,8,10-12H2,1-4H3/t16?,17?,22-,23-,24+,26?,27?/m1/s1
InChIKeyBQBXUPJLQJEVQZ-YZNZILFUSA-N
XLogP0.36
TPSA173.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?
The IUPAC name of (1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one (CID 11969977) is (1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one.
What is the SMILES notation for (1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?
The canonical SMILES for (1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one is COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)OCC(O)C(O)C(O)C(O)CO)O4.
What is the InChIKey of (1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?
The InChIKey is BQBXUPJLQJEVQZ-YZNZILFUSA-N. The full InChI is InChI=1S/C29H36O12/c1-29(2,39-11-17(32)27(35)26(34)16(31)10-30)23-8-15-18(40-23)6-5-13-25(33)24-14-7-20(36-3)21(37-4)9-19(14)38-12-22(24)41-28(13)15/h5-7,9,16-17,22-24,26-27,30-32,34-35H,8,10-12H2,1-4H3/t16?,17?,22-,23-,24+,26?,27?/m1/s1.
What are the key properties of (1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?
(1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one has a molecular weight of 576.60 g/mol, XLogP of 0.36, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one is sourced from PubChem (CID 11969977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).