(2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one

C55H99Br2NO12 — CID 90769411

IUPAC(2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one
SMILESCC[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](O[C@@H]2OC(C)CC(N(CCCCCCCCCCBr)CCCCCCCCCCBr)C2O)[C@@]2(C)CC(C)=C(O2)[C@@H]1C
InChIInChI=1S/C55H99Br2NO12/c1-12-43(59)55(10,63)50-38(4)46-36(2)34-54(9,70-46)49(39(5)47(40(6)51(62)68-50)67-44-35-53(8,64-11)48(61)41(7)66-44)69-52-45(60)42(33-37(3)65-52)58(31-27-23-19-15-13-17-21-25-29-56)32-28-24-20-16-14-18-22-26-30-57/h37-45,47-50,52,59-61,63H,12-35H2,1-11H3/t37?,38-,39-,40+,41?,42?,43+,44-,45?,47-,48-,49+,50+,52-,53?,54+,55+/m0/s1
InChIKeyLDXUHUBTSXYMKQ-QRGHAAGNSA-N
MW1126.20 g/mol
LogP10.66
Rot. Bonds29

About (2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one

(2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one (PubChem CID 90769411) has the molecular formula C55H99Br2NO12 and a molecular weight of 1126.20 g/mol. Its IUPAC name is (2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one.

Molecular Properties

Compound Name(2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one
PubChem CID90769411
Molecular FormulaC55H99Br2NO12
Molecular Weight1126.20 g/mol
Exact Mass1123.55
IUPAC Name(2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one
SMILESCC[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](O[C@@H]2OC(C)CC(N(CCCCCCCCCCBr)CCCCCCCCCCBr)C2O)[C@@]2(C)CC(C)=C(O2)[C@@H]1C
InChIInChI=1S/C55H99Br2NO12/c1-12-43(59)55(10,63)50-38(4)46-36(2)34-54(9,70-46)49(39(5)47(40(6)51(62)68-50)67-44-35-53(8,64-11)48(61)41(7)66-44)69-52-45(60)42(33-37(3)65-52)58(31-27-23-19-15-13-17-21-25-29-56)32-28-24-20-16-14-18-22-26-30-57/h37-45,47-50,52,59-61,63H,12-35H2,1-11H3/t37?,38-,39-,40+,41?,42?,43+,44-,45?,47-,48-,49+,50+,52-,53?,54+,55+/m0/s1
InChIKeyLDXUHUBTSXYMKQ-QRGHAAGNSA-N
XLogP10.66
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.20
LogP ≤ 510.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one with MolForge

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Related Compounds

(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
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
CID 91013145
N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-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-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide
CID 91272445
(2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
CID 11388481
(1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,6S)-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 177424830
(2R,3S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-11-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
CID 142868811
(2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione
CID 10213044
(2S,4R,5R,8R,9S,10S,11R)-5-ethyl-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione
CID 10290401
(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
CID 14487415
(2S,3R,6R,7S,8S,9S)-9-[(2S)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 140536760
(3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one
CID 58816756
(2R,3S,7S,8R,11R,12S,13S,14R,15R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,7,11,13,15,17-hexamethyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadec-1(17)-ene-5,10-dione
CID 169436934

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one?
The IUPAC name of (2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one (CID 90769411) is (2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one.
What is the SMILES notation for (2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one?
The canonical SMILES for (2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-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](O[C@@H]2OC(C)CC(N(CCCCCCCCCCBr)CCCCCCCCCCBr)C2O)[C@@]2(C)CC(C)=C(O2)[C@@H]1C.
What is the InChIKey of (2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one?
The InChIKey is LDXUHUBTSXYMKQ-QRGHAAGNSA-N. The full InChI is InChI=1S/C55H99Br2NO12/c1-12-43(59)55(10,63)50-38(4)46-36(2)34-54(9,70-46)49(39(5)47(40(6)51(62)68-50)67-44-35-53(8,64-11)48(61)41(7)66-44)69-52-45(60)42(33-37(3)65-52)58(31-27-23-19-15-13-17-21-25-29-56)32-28-24-20-16-14-18-22-26-30-57/h37-45,47-50,52,59-61,63H,12-35H2,1-11H3/t37?,38-,39-,40+,41?,42?,43+,44-,45?,47-,48-,49+,50+,52-,53?,54+,55+/m0/s1.
What are the key properties of (2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one?
(2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one has a molecular weight of 1126.20 g/mol, XLogP of 10.66, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R,7S,8S,9R,10R)-9-[(2S)-4-[bis(10-bromodecyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-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]tridec-1(12)-en-5-one is sourced from PubChem (CID 90769411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).