carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide

C43H56N6O6 — CID 91083932

IUPACcarbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide
SMILESCCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3C)N(C)C3[C@]45CCN4CC=C[C@](CC)(C45)[C@@H](O)[C@]3(O)C(=O)NN)C2)C1.O=C=O
InChIInChI=1S/C42H56N6O4.CO2/c1-6-39(51)22-26-21-38(4,33-28(13-17-47(23-26)24-39)27-11-8-9-12-31(27)44-33)29-20-30-32(19-25(29)3)46(5)35-41(30)15-18-48-16-10-14-40(7-2,34(41)48)36(49)42(35,52)37(50)45-43;2-1-3/h8-12,14,19-20,26,34-36,44,49,51-52H,6-7,13,15-18,21-24,43H2,1-5H3,(H,45,50);/t26?,34?,35?,36-,38-,39?,40-,41-,42+;/m1./s1
InChIKeyBGRFODCUPYPGFZ-KZWYXFHTSA-N
MW752.96 g/mol
LogP2.80
Rot. Bonds4

About carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide

carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide (PubChem CID 91083932) has the molecular formula C43H56N6O6 and a molecular weight of 752.96 g/mol. Its IUPAC name is carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide.

Molecular Properties

Compound Namecarbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide
PubChem CID91083932
Molecular FormulaC43H56N6O6
Molecular Weight752.96 g/mol
Exact Mass752.43
IUPAC Namecarbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide
SMILESCCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3C)N(C)C3[C@]45CCN4CC=C[C@](CC)(C45)[C@@H](O)[C@]3(O)C(=O)NN)C2)C1.O=C=O
InChIInChI=1S/C42H56N6O4.CO2/c1-6-39(51)22-26-21-38(4,33-28(13-17-47(23-26)24-39)27-11-8-9-12-31(27)44-33)29-20-30-32(19-25(29)3)46(5)35-41(30)15-18-48-16-10-14-40(7-2,34(41)48)36(49)42(35,52)37(50)45-43;2-1-3/h8-12,14,19-20,26,34-36,44,49,51-52H,6-7,13,15-18,21-24,43H2,1-5H3,(H,45,50);/t26?,34?,35?,36-,38-,39?,40-,41-,42+;/m1./s1
InChIKeyBGRFODCUPYPGFZ-KZWYXFHTSA-N
XLogP2.80
TPSA175.46 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 52.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide?
The IUPAC name of carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide (CID 91083932) is carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide.
What is the SMILES notation for carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide?
The canonical SMILES for carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide is CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3C)N(C)C3[C@]45CCN4CC=C[C@](CC)(C45)[C@@H](O)[C@]3(O)C(=O)NN)C2)C1.O=C=O.
What is the InChIKey of carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide?
The InChIKey is BGRFODCUPYPGFZ-KZWYXFHTSA-N. The full InChI is InChI=1S/C42H56N6O4.CO2/c1-6-39(51)22-26-21-38(4,33-28(13-17-47(23-26)24-39)27-11-8-9-12-31(27)44-33)29-20-30-32(19-25(29)3)46(5)35-41(30)15-18-48-16-10-14-40(7-2,34(41)48)36(49)42(35,52)37(50)45-43;2-1-3/h8-12,14,19-20,26,34-36,44,49,51-52H,6-7,13,15-18,21-24,43H2,1-5H3,(H,45,50);/t26?,34?,35?,36-,38-,39?,40-,41-,42+;/m1./s1.
What are the key properties of carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide?
carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide has a molecular weight of 752.96 g/mol, XLogP of 2.80, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbohydrazide is sourced from PubChem (CID 91083932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).