(3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol

C82H148N2O6 — CID 134491178

IUPAC(3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCC(=C\C/C=C\CCCCC)/C(=C/C/C=C\CCCCC)CCCCCCCCC2(CCCCCCCCCCCC)O[C@H]3CC(N(C)C)C[C@H]3O2)O[C@H]2[C@H](O)[C@H](O)CN(C)C[C@H]2O1
InChIInChI=1S/C82H148N2O6/c1-8-12-16-20-24-26-28-29-30-31-32-33-35-41-49-58-66-82(89-78-71-84(7)70-75(85)79(86)80(78)90-82)67-59-51-43-39-47-55-63-73(61-53-45-37-23-19-15-11-4)72(60-52-44-36-22-18-14-10-3)62-54-46-38-42-50-57-65-81(64-56-48-40-34-27-25-21-17-13-9-2)87-76-68-74(83(5)6)69-77(76)88-81/h24,26,29-30,36-37,44-45,60-61,74-80,85-86H,8-23,25,27-28,31-35,38-43,46-59,62-71H2,1-7H3/b26-24-,30-29-,44-36-,45-37-,72-60+,73-61+/t74?,75-,76-,77+,78-,79-,80-,81?,82?/m1/s1
InChIKeyGUSVWITXWKYYBA-BMQNCCEISA-N
MW1258.09 g/mol
LogP23.00
Rot. Bonds58

About (3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol

(3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol (PubChem CID 134491178) has the molecular formula C82H148N2O6 and a molecular weight of 1258.09 g/mol. Its IUPAC name is (3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol.

Molecular Properties

Compound Name(3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol
PubChem CID134491178
Molecular FormulaC82H148N2O6
Molecular Weight1258.09 g/mol
Exact Mass1257.13
IUPAC Name(3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCC(=C\C/C=C\CCCCC)/C(=C/C/C=C\CCCCC)CCCCCCCCC2(CCCCCCCCCCCC)O[C@H]3CC(N(C)C)C[C@H]3O2)O[C@H]2[C@H](O)[C@H](O)CN(C)C[C@H]2O1
InChIInChI=1S/C82H148N2O6/c1-8-12-16-20-24-26-28-29-30-31-32-33-35-41-49-58-66-82(89-78-71-84(7)70-75(85)79(86)80(78)90-82)67-59-51-43-39-47-55-63-73(61-53-45-37-23-19-15-11-4)72(60-52-44-36-22-18-14-10-3)62-54-46-38-42-50-57-65-81(64-56-48-40-34-27-25-21-17-13-9-2)87-76-68-74(83(5)6)69-77(76)88-81/h24,26,29-30,36-37,44-45,60-61,74-80,85-86H,8-23,25,27-28,31-35,38-43,46-59,62-71H2,1-7H3/b26-24-,30-29-,44-36-,45-37-,72-60+,73-61+/t74?,75-,76-,77+,78-,79-,80-,81?,82?/m1/s1
InChIKeyGUSVWITXWKYYBA-BMQNCCEISA-N
XLogP23.00
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds58
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.09
LogP ≤ 523.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol with MolForge

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Related Compounds

N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 75152529
(3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 175819685
5-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-7-ol
CID 76686318
(3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol
CID 46219649
(3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine
CID 46219400
(3aS,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine
CID 46219015
6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine
CID 75152464
2-[(9Z,12Z)-icosa-9,12-dienyl]-5-methyl-2-[(5Z,8Z,11Z)-octadeca-5,8,11-trienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069669
(3aS,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069863
(3aS,5S,6R,7aS)-5,6-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 58069535
(3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 161148205
(1R,2R,6S,7S,8R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.2.1.02,6]decan-8-amine
CID 71467216

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol?
The IUPAC name of (3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol (CID 134491178) is (3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol.
What is the SMILES notation for (3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol?
The canonical SMILES for (3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCC(=C\C/C=C\CCCCC)/C(=C/C/C=C\CCCCC)CCCCCCCCC2(CCCCCCCCCCCC)O[C@H]3CC(N(C)C)C[C@H]3O2)O[C@H]2[C@H](O)[C@H](O)CN(C)C[C@H]2O1.
What is the InChIKey of (3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol?
The InChIKey is GUSVWITXWKYYBA-BMQNCCEISA-N. The full InChI is InChI=1S/C82H148N2O6/c1-8-12-16-20-24-26-28-29-30-31-32-33-35-41-49-58-66-82(89-78-71-84(7)70-75(85)79(86)80(78)90-82)67-59-51-43-39-47-55-63-73(61-53-45-37-23-19-15-11-4)72(60-52-44-36-22-18-14-10-3)62-54-46-38-42-50-57-65-81(64-56-48-40-34-27-25-21-17-13-9-2)87-76-68-74(83(5)6)69-77(76)88-81/h24,26,29-30,36-37,44-45,60-61,74-80,85-86H,8-23,25,27-28,31-35,38-43,46-59,62-71H2,1-7H3/b26-24-,30-29-,44-36-,45-37-,72-60+,73-61+/t74?,75-,76-,77+,78-,79-,80-,81?,82?/m1/s1.
What are the key properties of (3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol?
(3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol has a molecular weight of 1258.09 g/mol, XLogP of 23.00, 58 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol is sourced from PubChem (CID 134491178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).