[4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate

C54H65NO14 — CID 161499654

IUPAC[4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate
SMILESCOCCOCCC(=O)C1CCC(Cc2c3c4c5c(c(OC)c(O)c6c(=O)cc(CO)c(c7c(CO)cc(NC8CCC(OC(=O)CCOCCCO)CC8)c(c2=O)c74)c65)C(C(C)=O)C(C)=C3)CC1
InChIInChI=1S/C54H65NO14/c1-28-22-36-37(23-30-6-8-31(9-7-30)39(60)14-18-68-21-20-65-3)52(63)46-38(55-34-10-12-35(13-11-34)69-41(62)15-19-67-17-5-16-56)24-32(26-57)43-44-33(27-58)25-40(61)47-49(44)50(45(36)48(43)46)51(42(28)29(2)59)54(66-4)53(47)64/h22,24-25,30-31,34-35,42,55-58,64H,5-21,23,26-27H2,1-4H3
InChIKeyKYAVTMJVMMXOIT-UHFFFAOYSA-N
MW952.11 g/mol
LogP6.71
Rot. Bonds22

About [4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate

[4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate (PubChem CID 161499654) has the molecular formula C54H65NO14 and a molecular weight of 952.11 g/mol. Its IUPAC name is [4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate.

Molecular Properties

Compound Name[4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate
PubChem CID161499654
Molecular FormulaC54H65NO14
Molecular Weight952.11 g/mol
Exact Mass951.44
IUPAC Name[4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate
SMILESCOCCOCCC(=O)C1CCC(Cc2c3c4c5c(c(OC)c(O)c6c(=O)cc(CO)c(c7c(CO)cc(NC8CCC(OC(=O)CCOCCCO)CC8)c(c2=O)c74)c65)C(C(C)=O)C(C)=C3)CC1
InChIInChI=1S/C54H65NO14/c1-28-22-36-37(23-30-6-8-31(9-7-30)39(60)14-18-68-21-20-65-3)52(63)46-38(55-34-10-12-35(13-11-34)69-41(62)15-19-67-17-5-16-56)24-32(26-57)43-44-33(27-58)25-40(61)47-49(44)50(45(36)48(43)46)51(42(28)29(2)59)54(66-4)53(47)64/h22,24-25,30-31,34-35,42,55-58,64H,5-21,23,26-27H2,1-4H3
InChIKeyKYAVTMJVMMXOIT-UHFFFAOYSA-N
XLogP6.71
TPSA224.45 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.11
LogP ≤ 56.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate?
The IUPAC name of [4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate (CID 161499654) is [4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate.
What is the SMILES notation for [4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate?
The canonical SMILES for [4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate is COCCOCCC(=O)C1CCC(Cc2c3c4c5c(c(OC)c(O)c6c(=O)cc(CO)c(c7c(CO)cc(NC8CCC(OC(=O)CCOCCCO)CC8)c(c2=O)c74)c65)C(C(C)=O)C(C)=C3)CC1.
What is the InChIKey of [4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate?
The InChIKey is KYAVTMJVMMXOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65NO14/c1-28-22-36-37(23-30-6-8-31(9-7-30)39(60)14-18-68-21-20-65-3)52(63)46-38(55-34-10-12-35(13-11-34)69-41(62)15-19-67-17-5-16-56)24-32(26-57)43-44-33(27-58)25-40(61)47-49(44)50(45(36)48(43)46)51(42(28)29(2)59)54(66-4)53(47)64/h22,24-25,30-31,34-35,42,55-58,64H,5-21,23,26-27H2,1-4H3.
What are the key properties of [4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate?
[4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate has a molecular weight of 952.11 g/mol, XLogP of 6.71, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[4-[3-(2-methoxyethoxy)propanoyl]cyclohexyl]methyl]-13-methyl-9,19-dioxo-7-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclohexyl] 3-(3-hydroxypropoxy)propanoate is sourced from PubChem (CID 161499654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).