methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate

C32H43NO12 — CID 71045030

IUPACmethyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate
SMILESCCC12OC3(C)OC14C(C(C)(C)C(OC(=O)CN)c1ccoc1)CC(=O)OC4C1(O)C(O)C4(C)CC1(O3)C2(C)C4CC(=O)OC
InChIInChI=1S/C32H43NO12/c1-8-29-27(5)18(12-19(34)39-7)26(4)15-30(27)31(38,23(26)37)24-32(29,45-28(6,43-29)44-30)17(11-20(35)42-24)25(2,3)22(41-21(36)13-33)16-9-10-40-14-16/h9-10,14,17-18,22-24,37-38H,8,11-13,15,33H2,1-7H3
InChIKeyCYVHSQRKYQCUGT-UHFFFAOYSA-N
MW633.69 g/mol
LogP1.87
Rot. Bonds8

About methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate

methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate (PubChem CID 71045030) has the molecular formula C32H43NO12 and a molecular weight of 633.69 g/mol. Its IUPAC name is methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate
PubChem CID71045030
Molecular FormulaC32H43NO12
Molecular Weight633.69 g/mol
Exact Mass633.28
IUPAC Namemethyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate
SMILESCCC12OC3(C)OC14C(C(C)(C)C(OC(=O)CN)c1ccoc1)CC(=O)OC4C1(O)C(O)C4(C)CC1(O3)C2(C)C4CC(=O)OC
InChIInChI=1S/C32H43NO12/c1-8-29-27(5)18(12-19(34)39-7)26(4)15-30(27)31(38,23(26)37)24-32(29,45-28(6,43-29)44-30)17(11-20(35)42-24)25(2,3)22(41-21(36)13-33)16-9-10-40-14-16/h9-10,14,17-18,22-24,37-38H,8,11-13,15,33H2,1-7H3
InChIKeyCYVHSQRKYQCUGT-UHFFFAOYSA-N
XLogP1.87
TPSA186.21 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate?
The IUPAC name of methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate (CID 71045030) is methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate.
What is the SMILES notation for methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate?
The canonical SMILES for methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate is CCC12OC3(C)OC14C(C(C)(C)C(OC(=O)CN)c1ccoc1)CC(=O)OC4C1(O)C(O)C4(C)CC1(O3)C2(C)C4CC(=O)OC.
What is the InChIKey of methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate?
The InChIKey is CYVHSQRKYQCUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO12/c1-8-29-27(5)18(12-19(34)39-7)26(4)15-30(27)31(38,23(26)37)24-32(29,45-28(6,43-29)44-30)17(11-20(35)42-24)25(2,3)22(41-21(36)13-33)16-9-10-40-14-16/h9-10,14,17-18,22-24,37-38H,8,11-13,15,33H2,1-7H3.
What are the key properties of methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate?
methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate has a molecular weight of 633.69 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate is sourced from PubChem (CID 71045030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).