[(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate

C31H44N2O7 — CID 130235148

IUPAC[(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)N(C)Cc1c(C)noc1C)C(C)(C)[C@@H](C)C[C@H]3C
InChIInChI=1S/C31H44N2O7/c1-16-13-30-18(3)11-17(2)28(6,7)23(24(30)34)12-21-15-37-29(8,9)39-26(21)31(30,36)25(16)38-27(35)33(10)14-22-19(4)32-40-20(22)5/h12-13,17-18,23,25-26,36H,11,14-15H2,1-10H3/t17-,18+,23+,25-,26+,30-,31+/m0/s1
InChIKeyXVSWGCSIIGPVMF-QZLUFXHWSA-N
MW556.70 g/mol
LogP4.88
Rot. Bonds3

About [(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate

[(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate (PubChem CID 130235148) has the molecular formula C31H44N2O7 and a molecular weight of 556.70 g/mol. Its IUPAC name is [(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate
PubChem CID130235148
Molecular FormulaC31H44N2O7
Molecular Weight556.70 g/mol
Exact Mass556.31
IUPAC Name[(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)N(C)Cc1c(C)noc1C)C(C)(C)[C@@H](C)C[C@H]3C
InChIInChI=1S/C31H44N2O7/c1-16-13-30-18(3)11-17(2)28(6,7)23(24(30)34)12-21-15-37-29(8,9)39-26(21)31(30,36)25(16)38-27(35)33(10)14-22-19(4)32-40-20(22)5/h12-13,17-18,23,25-26,36H,11,14-15H2,1-10H3/t17-,18+,23+,25-,26+,30-,31+/m0/s1
InChIKeyXVSWGCSIIGPVMF-QZLUFXHWSA-N
XLogP4.88
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate?
The IUPAC name of [(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate (CID 130235148) is [(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for [(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate?
The canonical SMILES for [(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate is CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)N(C)Cc1c(C)noc1C)C(C)(C)[C@@H](C)C[C@H]3C.
What is the InChIKey of [(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate?
The InChIKey is XVSWGCSIIGPVMF-QZLUFXHWSA-N. The full InChI is InChI=1S/C31H44N2O7/c1-16-13-30-18(3)11-17(2)28(6,7)23(24(30)34)12-21-15-37-29(8,9)39-26(21)31(30,36)25(16)38-27(35)33(10)14-22-19(4)32-40-20(22)5/h12-13,17-18,23,25-26,36H,11,14-15H2,1-10H3/t17-,18+,23+,25-,26+,30-,31+/m0/s1.
What are the key properties of [(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate?
[(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate has a molecular weight of 556.70 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,13S,15S,17R)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 130235148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).