(1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C48H55NO6S — CID 6727956

IUPAC(1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccccc2)C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C48H55NO6S/c1-31-12-11-22-45(4)38(36-20-18-33(26-35(50)19-17-31)27-37(36)41(51)40-28-34-15-9-10-16-39(34)56-40)21-23-47(45,54)30-49(29-32-13-7-6-8-14-32)42(52)48-25-24-46(5,43(53)55-48)44(48,2)3/h6-10,12-16,18,20,27-28,35,38,50,54H,11,17,19,21-26,29-30H2,1-5H3/t35-,38-,45-,46-,47+,48+/m0/s1
InChIKeyGBUXVHQJKFAHTO-FYXVZKGYSA-N
MW774.04 g/mol
LogP9.32
Rot. Bonds7

About (1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6727956) has the molecular formula C48H55NO6S and a molecular weight of 774.04 g/mol. Its IUPAC name is (1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6727956
Molecular FormulaC48H55NO6S
Molecular Weight774.04 g/mol
Exact Mass773.38
IUPAC Name(1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccccc2)C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C48H55NO6S/c1-31-12-11-22-45(4)38(36-20-18-33(26-35(50)19-17-31)27-37(36)41(51)40-28-34-15-9-10-16-39(34)56-40)21-23-47(45,54)30-49(29-32-13-7-6-8-14-32)42(52)48-25-24-46(5,43(53)55-48)44(48,2)3/h6-10,12-16,18,20,27-28,35,38,50,54H,11,17,19,21-26,29-30H2,1-5H3/t35-,38-,45-,46-,47+,48+/m0/s1
InChIKeyGBUXVHQJKFAHTO-FYXVZKGYSA-N
XLogP9.32
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.04
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 6727956) is (1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccccc2)C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1.
What is the InChIKey of (1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is GBUXVHQJKFAHTO-FYXVZKGYSA-N. The full InChI is InChI=1S/C48H55NO6S/c1-31-12-11-22-45(4)38(36-20-18-33(26-35(50)19-17-31)27-37(36)41(51)40-28-34-15-9-10-16-39(34)56-40)21-23-47(45,54)30-49(29-32-13-7-6-8-14-32)42(52)48-25-24-46(5,43(53)55-48)44(48,2)3/h6-10,12-16,18,20,27-28,35,38,50,54H,11,17,19,21-26,29-30H2,1-5H3/t35-,38-,45-,46-,47+,48+/m0/s1.
What are the key properties of (1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 774.04 g/mol, XLogP of 9.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6727956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).