[(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate

C37H62N2O6 — CID 89436046

IUPAC[(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate
SMILESCNC(=O)O[C@H]1CC[C@]23CC24CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](OC(=O)N5CCC5)C(C)C)C(OC)C(O)C2(C)C4CCC3C1(C)C
InChIInChI=1S/C37H62N2O6/c1-22(2)24(44-32(42)39-19-10-20-39)12-11-23(3)28-29(43-9)30(40)35(7)26-14-13-25-33(4,5)27(45-31(41)38-8)15-16-36(25)21-37(26,36)18-17-34(28,35)6/h22-30,40H,10-21H2,1-9H3,(H,38,41)/t23-,24+,25?,26?,27+,28+,29?,30?,34-,35?,36-,37?/m1/s1
InChIKeyKPERHABVHVSYEG-OVMJXNEKSA-N
MW630.91 g/mol
LogP7.03
Rot. Bonds8

About [(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate

[(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate (PubChem CID 89436046) has the molecular formula C37H62N2O6 and a molecular weight of 630.91 g/mol. Its IUPAC name is [(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate
PubChem CID89436046
Molecular FormulaC37H62N2O6
Molecular Weight630.91 g/mol
Exact Mass630.46
IUPAC Name[(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate
SMILESCNC(=O)O[C@H]1CC[C@]23CC24CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](OC(=O)N5CCC5)C(C)C)C(OC)C(O)C2(C)C4CCC3C1(C)C
InChIInChI=1S/C37H62N2O6/c1-22(2)24(44-32(42)39-19-10-20-39)12-11-23(3)28-29(43-9)30(40)35(7)26-14-13-25-33(4,5)27(45-31(41)38-8)15-16-36(25)21-37(26,36)18-17-34(28,35)6/h22-30,40H,10-21H2,1-9H3,(H,38,41)/t23-,24+,25?,26?,27+,28+,29?,30?,34-,35?,36-,37?/m1/s1
InChIKeyKPERHABVHVSYEG-OVMJXNEKSA-N
XLogP7.03
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate?
The IUPAC name of [(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate (CID 89436046) is [(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate.
What is the SMILES notation for [(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate?
The canonical SMILES for [(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate is CNC(=O)O[C@H]1CC[C@]23CC24CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](OC(=O)N5CCC5)C(C)C)C(OC)C(O)C2(C)C4CCC3C1(C)C.
What is the InChIKey of [(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate?
The InChIKey is KPERHABVHVSYEG-OVMJXNEKSA-N. The full InChI is InChI=1S/C37H62N2O6/c1-22(2)24(44-32(42)39-19-10-20-39)12-11-23(3)28-29(43-9)30(40)35(7)26-14-13-25-33(4,5)27(45-31(41)38-8)15-16-36(25)21-37(26,36)18-17-34(28,35)6/h22-30,40H,10-21H2,1-9H3,(H,38,41)/t23-,24+,25?,26?,27+,28+,29?,30?,34-,35?,36-,37?/m1/s1.
What are the key properties of [(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate?
[(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate has a molecular weight of 630.91 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate is sourced from PubChem (CID 89436046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).