[5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate

C107H114N7O20+ — CID 157354889

IUPAC[5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate
SMILESC=C(C)OC1C=c2ccc3c(CCN(C)C)cc(OC(C)=O)c(OC(C)=O)c3c2=CC1OC(C)=O.CCNC(=O)Oc1cc2c(cc1OC)-c1c(OC)c(OC(=O)NCC)cc3c1C(C2)N(C)CC3.COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2.C[N+](C)(C)CCc1cc(O)c(O)c2c1ccc1ccccc12.O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3
InChIInChI=1S/C27H31NO7.C25H31N3O6.2C19H21NO2.C17H9NO3/c1-15(2)32-23-12-19-8-9-21-20(10-11-28(6)7)13-25(34-17(4)30)27(35-18(5)31)26(21)22(19)14-24(23)33-16(3)29;1-6-26-24(29)33-19-12-15-10-17-21-14(8-9-28(17)3)11-20(34-25(30)27-7-2)23(32-5)22(21)16(15)13-18(19)31-4;1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18;1-20(2,3)11-10-14-12-17(21)19(22)18-15-7-5-4-6-13(15)8-9-16(14)18;19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h8-9,12-14,23-24H,1,10-11H2,2-7H3;11-13,17H,6-10H2,1-5H3,(H,26,29)(H,27,30);4-7,11,15H,8-10H2,1-3H3;4-9,12H,10-11H2,1-3H3,(H-,21,22);1-7H,8H2/p+1
InChIKeyBHYTVYDGPPDNPM-UHFFFAOYSA-O
MW1818.12 g/mol
LogP16.18
Rot. Bonds19

About [5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate

[5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate (PubChem CID 157354889) has the molecular formula C107H114N7O20+ and a molecular weight of 1818.12 g/mol. Its IUPAC name is [5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate
PubChem CID157354889
Molecular FormulaC107H114N7O20+
Molecular Weight1818.12 g/mol
Exact Mass1816.81
IUPAC Name[5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate
SMILESC=C(C)OC1C=c2ccc3c(CCN(C)C)cc(OC(C)=O)c(OC(C)=O)c3c2=CC1OC(C)=O.CCNC(=O)Oc1cc2c(cc1OC)-c1c(OC)c(OC(=O)NCC)cc3c1C(C2)N(C)CC3.COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2.C[N+](C)(C)CCc1cc(O)c(O)c2c1ccc1ccccc12.O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3
InChIInChI=1S/C27H31NO7.C25H31N3O6.2C19H21NO2.C17H9NO3/c1-15(2)32-23-12-19-8-9-21-20(10-11-28(6)7)13-25(34-17(4)30)27(35-18(5)31)26(21)22(19)14-24(23)33-16(3)29;1-6-26-24(29)33-19-12-15-10-17-21-14(8-9-28(17)3)11-20(34-25(30)27-7-2)23(32-5)22(21)16(15)13-18(19)31-4;1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18;1-20(2,3)11-10-14-12-17(21)19(22)18-15-7-5-4-6-13(15)8-9-16(14)18;19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h8-9,12-14,23-24H,1,10-11H2,2-7H3;11-13,17H,6-10H2,1-5H3,(H,26,29)(H,27,30);4-7,11,15H,8-10H2,1-3H3;4-9,12H,10-11H2,1-3H3,(H-,21,22);1-7H,8H2/p+1
InChIKeyBHYTVYDGPPDNPM-UHFFFAOYSA-O
XLogP16.18
TPSA300.31 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001818.12
LogP ≤ 516.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate?
The IUPAC name of [5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate (CID 157354889) is [5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate.
What is the SMILES notation for [5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate?
The canonical SMILES for [5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate is C=C(C)OC1C=c2ccc3c(CCN(C)C)cc(OC(C)=O)c(OC(C)=O)c3c2=CC1OC(C)=O.CCNC(=O)Oc1cc2c(cc1OC)-c1c(OC)c(OC(=O)NCC)cc3c1C(C2)N(C)CC3.COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2.C[N+](C)(C)CCc1cc(O)c(O)c2c1ccc1ccccc12.O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3.
What is the InChIKey of [5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate?
The InChIKey is BHYTVYDGPPDNPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31NO7.C25H31N3O6.2C19H21NO2.C17H9NO3/c1-15(2)32-23-12-19-8-9-21-20(10-11-28(6)7)13-25(34-17(4)30)27(35-18(5)31)26(21)22(19)14-24(23)33-16(3)29;1-6-26-24(29)33-19-12-15-10-17-21-14(8-9-28(17)3)11-20(34-25(30)27-7-2)23(32-5)22(21)16(15)13-18(19)31-4;1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18;1-20(2,3)11-10-14-12-17(21)19(22)18-15-7-5-4-6-13(15)8-9-16(14)18;19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h8-9,12-14,23-24H,1,10-11H2,2-7H3;11-13,17H,6-10H2,1-5H3,(H,26,29)(H,27,30);4-7,11,15H,8-10H2,1-3H3;4-9,12H,10-11H2,1-3H3,(H-,21,22);1-7H,8H2/p+1.
What are the key properties of [5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate?
[5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate has a molecular weight of 1818.12 g/mol, XLogP of 16.18, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-diacetyloxy-8-[2-(dimethylamino)ethyl]-2-prop-1-en-2-yloxy-2,3-dihydrophenanthren-3-yl] acetate;2-(3,4-dihydroxyphenanthren-1-yl)ethyl-trimethylazanium;1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one;[9-(ethylcarbamoyloxy)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl] N-ethylcarbamate is sourced from PubChem (CID 157354889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).