4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid

C46H49NO11 — CID 158288162

IUPAC4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid
SMILESCOc1c(NCC2CCC(C(=O)O)CC2)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCC6CCC(C(=O)O)CC6)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
InChIInChI=1S/C46H49NO11/c1-20-14-29-28(13-8-22-4-9-24(10-5-22)45(54)55)43(53)37-31(52)16-27(19-49)33-34-26(18-48)15-30(51)36-39(34)40(35(29)38(33)37)41(32(20)21(2)50)44(58-3)42(36)47-17-23-6-11-25(12-7-23)46(56)57/h14-16,22-25,32,47-49,53H,4-13,17-19H2,1-3H3,(H,54,55)(H,56,57)
InChIKeyMBHFURHCDUYQBA-UHFFFAOYSA-N
MW791.89 g/mol
LogP6.81
Rot. Bonds12

About 4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid

4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 158288162) has the molecular formula C46H49NO11 and a molecular weight of 791.89 g/mol. Its IUPAC name is 4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID158288162
Molecular FormulaC46H49NO11
Molecular Weight791.89 g/mol
Exact Mass791.33
IUPAC Name4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid
SMILESCOc1c(NCC2CCC(C(=O)O)CC2)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCC6CCC(C(=O)O)CC6)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
InChIInChI=1S/C46H49NO11/c1-20-14-29-28(13-8-22-4-9-24(10-5-22)45(54)55)43(53)37-31(52)16-27(19-49)33-34-26(18-48)15-30(51)36-39(34)40(35(29)38(33)37)41(32(20)21(2)50)44(58-3)42(36)47-17-23-6-11-25(12-7-23)46(56)57/h14-16,22-25,32,47-49,53H,4-13,17-19H2,1-3H3,(H,54,55)(H,56,57)
InChIKeyMBHFURHCDUYQBA-UHFFFAOYSA-N
XLogP6.81
TPSA207.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.89
LogP ≤ 56.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid (CID 158288162) is 4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid is COc1c(NCC2CCC(C(=O)O)CC2)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCC6CCC(C(=O)O)CC6)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54.
What is the InChIKey of 4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is MBHFURHCDUYQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49NO11/c1-20-14-29-28(13-8-22-4-9-24(10-5-22)45(54)55)43(53)37-31(52)16-27(19-49)33-34-26(18-48)15-30(51)36-39(34)40(35(29)38(33)37)41(32(20)21(2)50)44(58-3)42(36)47-17-23-6-11-25(12-7-23)46(56)57/h14-16,22-25,32,47-49,53H,4-13,17-19H2,1-3H3,(H,54,55)(H,56,57).
What are the key properties of 4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid?
4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 791.89 g/mol, XLogP of 6.81, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[14-acetyl-17-[(4-carboxycyclohexyl)methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158288162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).