1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate

C45H73BNO15- — CID 175663344

IUPAC1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OC(C)C1C/C=C/CCC(O)C(C)(C)C2CCC(C)C3(O2)O[B@-]24OC3C(=O)OC3CC(CCCC(O)C(C)(C)C5CCC(C)[C@](O5)(O2)[C@@H](O4)C(=O)O1)OC3C
InChIInChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/b12-11+/t25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37-,38?,44-,45?,46+/m0/s1
InChIKeyOOBFYEMEQCZLJL-SRASBOJHSA-N
MW878.88 g/mol
LogP4.89
Rot. Bonds4

About 1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate

1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate (PubChem CID 175663344) has the molecular formula C45H73BNO15- and a molecular weight of 878.88 g/mol. Its IUPAC name is 1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate
PubChem CID175663344
Molecular FormulaC45H73BNO15-
Molecular Weight878.88 g/mol
Exact Mass878.51
IUPAC Name1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OC(C)C1C/C=C/CCC(O)C(C)(C)C2CCC(C)C3(O2)O[B@-]24OC3C(=O)OC3CC(CCCC(O)C(C)(C)C5CCC(C)[C@](O5)(O2)[C@@H](O4)C(=O)O1)OC3C
InChIInChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/b12-11+/t25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37-,38?,44-,45?,46+/m0/s1
InChIKeyOOBFYEMEQCZLJL-SRASBOJHSA-N
XLogP4.89
TPSA209.99 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.88
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate?
The IUPAC name of 1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate (CID 175663344) is 1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate.
What is the SMILES notation for 1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate?
The canonical SMILES for 1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OC(C)C1C/C=C/CCC(O)C(C)(C)C2CCC(C)C3(O2)O[B@-]24OC3C(=O)OC3CC(CCCC(O)C(C)(C)C5CCC(C)[C@](O5)(O2)[C@@H](O4)C(=O)O1)OC3C.
What is the InChIKey of 1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate?
The InChIKey is OOBFYEMEQCZLJL-SRASBOJHSA-N. The full InChI is InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/b12-11+/t25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37-,38?,44-,45?,46+/m0/s1.
What are the key properties of 1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate?
1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate has a molecular weight of 878.88 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,7E,19R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 175663344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).