(5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane

C66H118O11 — CID 90168302

IUPAC(5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
SMILESCC[C@H]1CC2O[C@H]3[C@H](C)[C@@H](C)C(OC4[C@@H](CC)CC(O[C@H]5[C@H](C)[C@@H](C)C(OC6[C@@H](CC)CC(O[C@H]7[C@H](C)[C@@H](C)C(O[C@H]8[C@H](C)[C@@H](C)C(OC1[C@H](C)[C@H]2C)O[C@@H]8CC)O[C@@H]7CC)[C@H](C)[C@H]6C)O[C@@H]5CC)[C@H](C)[C@H]4C)O[C@@H]3CC
InChIInChI=1S/C66H118O11/c1-22-46-29-53-32(8)35(11)56(46)74-63-43(19)39(15)60(50(26-5)71-63)68-54-31-48(24-3)58(37(13)34(54)10)76-65-45(21)41(17)62(52(28-7)73-65)77-66-44(20)40(16)61(51(27-6)72-66)69-55-30-47(23-2)57(36(12)33(55)9)75-64-42(18)38(14)59(67-53)49(25-4)70-64/h32-66H,22-31H2,1-21H3/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52-,53?,54?,55?,56?,57?,58?,59+,60+,61+,62+,63?,64?,65?,66?/m1/s1
InChIKeyYVTPBCBECSRCEP-KHVWXROVSA-N
MW1087.66 g/mol
LogP14.54
Rot. Bonds7

About (5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane

(5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane (PubChem CID 90168302) has the molecular formula C66H118O11 and a molecular weight of 1087.66 g/mol. Its IUPAC name is (5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane.

Molecular Properties

Compound Name(5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
PubChem CID90168302
Molecular FormulaC66H118O11
Molecular Weight1087.66 g/mol
Exact Mass1086.87
IUPAC Name(5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
SMILESCC[C@H]1CC2O[C@H]3[C@H](C)[C@@H](C)C(OC4[C@@H](CC)CC(O[C@H]5[C@H](C)[C@@H](C)C(OC6[C@@H](CC)CC(O[C@H]7[C@H](C)[C@@H](C)C(O[C@H]8[C@H](C)[C@@H](C)C(OC1[C@H](C)[C@H]2C)O[C@@H]8CC)O[C@@H]7CC)[C@H](C)[C@H]6C)O[C@@H]5CC)[C@H](C)[C@H]4C)O[C@@H]3CC
InChIInChI=1S/C66H118O11/c1-22-46-29-53-32(8)35(11)56(46)74-63-43(19)39(15)60(50(26-5)71-63)68-54-31-48(24-3)58(37(13)34(54)10)76-65-45(21)41(17)62(52(28-7)73-65)77-66-44(20)40(16)61(51(27-6)72-66)69-55-30-47(23-2)57(36(12)33(55)9)75-64-42(18)38(14)59(67-53)49(25-4)70-64/h32-66H,22-31H2,1-21H3/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52-,53?,54?,55?,56?,57?,58?,59+,60+,61+,62+,63?,64?,65?,66?/m1/s1
InChIKeyYVTPBCBECSRCEP-KHVWXROVSA-N
XLogP14.54
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.66
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane?
The IUPAC name of (5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane (CID 90168302) is (5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane.
What is the SMILES notation for (5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane?
The canonical SMILES for (5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane is CC[C@H]1CC2O[C@H]3[C@H](C)[C@@H](C)C(OC4[C@@H](CC)CC(O[C@H]5[C@H](C)[C@@H](C)C(OC6[C@@H](CC)CC(O[C@H]7[C@H](C)[C@@H](C)C(O[C@H]8[C@H](C)[C@@H](C)C(OC1[C@H](C)[C@H]2C)O[C@@H]8CC)O[C@@H]7CC)[C@H](C)[C@H]6C)O[C@@H]5CC)[C@H](C)[C@H]4C)O[C@@H]3CC.
What is the InChIKey of (5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane?
The InChIKey is YVTPBCBECSRCEP-KHVWXROVSA-N. The full InChI is InChI=1S/C66H118O11/c1-22-46-29-53-32(8)35(11)56(46)74-63-43(19)39(15)60(50(26-5)71-63)68-54-31-48(24-3)58(37(13)34(54)10)76-65-45(21)41(17)62(52(28-7)73-65)77-66-44(20)40(16)61(51(27-6)72-66)69-55-30-47(23-2)57(36(12)33(55)9)75-64-42(18)38(14)59(67-53)49(25-4)70-64/h32-66H,22-31H2,1-21H3/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52-,53?,54?,55?,56?,57?,58?,59+,60+,61+,62+,63?,64?,65?,66?/m1/s1.
What are the key properties of (5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane?
(5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane has a molecular weight of 1087.66 g/mol, XLogP of 14.54, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane is sourced from PubChem (CID 90168302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).