[1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate

C49H56N2O15 — CID 156682799

IUPAC[1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate
SMILESCOCCOCCC(=O)OCC1(Nc2c3c4c5c(c(OC)c(O)c6c(=O)cc(CO)c(c7c(CO)cc(NC8(COC(=O)CCOCCCO)CC8)c(c2=O)c74)c65)C(C(C)=O)C(C)=C3)CC1
InChIInChI=1S/C49H56N2O15/c1-25-18-29-37-40-35(36-28(22-54)20-31(56)39-41(36)42(37)43(34(25)26(2)55)47(62-4)46(39)60)27(21-53)19-30(50-48(8-9-48)23-65-32(57)6-14-63-13-5-12-52)38(40)45(59)44(29)51-49(10-11-49)24-66-33(58)7-15-64-17-16-61-3/h18-20,34,50-54,60H,5-17,21-24H2,1-4H3
InChIKeyVSCALAWOHOAUPD-UHFFFAOYSA-N
MW912.99 g/mol
LogP4.50
Rot. Bonds24

About [1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate

[1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate (PubChem CID 156682799) has the molecular formula C49H56N2O15 and a molecular weight of 912.99 g/mol. Its IUPAC name is [1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate.

Molecular Properties

Compound Name[1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate
PubChem CID156682799
Molecular FormulaC49H56N2O15
Molecular Weight912.99 g/mol
Exact Mass912.37
IUPAC Name[1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate
SMILESCOCCOCCC(=O)OCC1(Nc2c3c4c5c(c(OC)c(O)c6c(=O)cc(CO)c(c7c(CO)cc(NC8(COC(=O)CCOCCCO)CC8)c(c2=O)c74)c65)C(C(C)=O)C(C)=C3)CC1
InChIInChI=1S/C49H56N2O15/c1-25-18-29-37-40-35(36-28(22-54)20-31(56)39-41(36)42(37)43(34(25)26(2)55)47(62-4)46(39)60)27(21-53)19-30(50-48(8-9-48)23-65-32(57)6-14-63-13-5-12-52)38(40)45(59)44(29)51-49(10-11-49)24-66-33(58)7-15-64-17-16-61-3/h18-20,34,50-54,60H,5-17,21-24H2,1-4H3
InChIKeyVSCALAWOHOAUPD-UHFFFAOYSA-N
XLogP4.50
TPSA245.71 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.99
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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 [1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate?
The IUPAC name of [1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate (CID 156682799) is [1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate.
What is the SMILES notation for [1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate?
The canonical SMILES for [1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate is COCCOCCC(=O)OCC1(Nc2c3c4c5c(c(OC)c(O)c6c(=O)cc(CO)c(c7c(CO)cc(NC8(COC(=O)CCOCCCO)CC8)c(c2=O)c74)c65)C(C(C)=O)C(C)=C3)CC1.
What is the InChIKey of [1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate?
The InChIKey is VSCALAWOHOAUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N2O15/c1-25-18-29-37-40-35(36-28(22-54)20-31(56)39-41(36)42(37)43(34(25)26(2)55)47(62-4)46(39)60)27(21-53)19-30(50-48(8-9-48)23-65-32(57)6-14-63-13-5-12-52)38(40)45(59)44(29)51-49(10-11-49)24-66-33(58)7-15-64-17-16-61-3/h18-20,34,50-54,60H,5-17,21-24H2,1-4H3.
What are the key properties of [1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate?
[1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate has a molecular weight of 912.99 g/mol, XLogP of 4.50, 24 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[[1-[3-(2-methoxyethoxy)propanoyloxymethyl]cyclopropyl]amino]-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]cyclopropyl]methyl 3-(3-hydroxypropoxy)propanoate is sourced from PubChem (CID 156682799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).