[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate

C72H104N4O11 — CID 158988342

IUPAC[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
SMILESCOCO[C@H]1[C@H](C)C23CCC(=O)C2[C@@](C)([C@H](C)CC3)[C@H](OC(=O)NC(=O)[C@H]2CN(C)CC[C@@H]2C)C[C@@]1(C)C=Cc1ccccc1.C[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN(C)CC[C@@H]1C)C[C@@](C)(C=Cc1ccccc1)[C@@H](O)[C@@H]3C
InChIInChI=1S/C37H54N2O6.C35H50N2O5/c1-24-16-20-39(6)22-28(24)33(41)38-34(42)45-30-21-35(4,17-14-27-11-9-8-10-12-27)32(44-23-43-7)26(3)37-18-13-25(2)36(30,5)31(37)29(40)15-19-37;1-22-15-19-37(6)21-26(22)31(40)36-32(41)42-28-20-33(4,16-13-25-10-8-7-9-11-25)30(39)24(3)35-17-12-23(2)34(28,5)29(35)27(38)14-18-35/h8-12,14,17,24-26,28,30-32H,13,15-16,18-23H2,1-7H3,(H,38,41,42);7-11,13,16,22-24,26,28-30,39H,12,14-15,17-21H2,1-6H3,(H,36,40,41)/t24-,25+,26-,28-,30+,31?,32-,35+,36-,37?;22-,23+,24-,26-,28+,29?,30-,33+,34-,35?/m00/s1
InChIKeyJPVUHAXYCOEADD-PHUWBEBOSA-N
MW1201.64 g/mol
LogP12.06
Rot. Bonds11

About [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate

[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate (PubChem CID 158988342) has the molecular formula C72H104N4O11 and a molecular weight of 1201.64 g/mol. Its IUPAC name is [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate.

Molecular Properties

Compound Name[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
PubChem CID158988342
Molecular FormulaC72H104N4O11
Molecular Weight1201.64 g/mol
Exact Mass1200.77
IUPAC Name[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
SMILESCOCO[C@H]1[C@H](C)C23CCC(=O)C2[C@@](C)([C@H](C)CC3)[C@H](OC(=O)NC(=O)[C@H]2CN(C)CC[C@@H]2C)C[C@@]1(C)C=Cc1ccccc1.C[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN(C)CC[C@@H]1C)C[C@@](C)(C=Cc1ccccc1)[C@@H](O)[C@@H]3C
InChIInChI=1S/C37H54N2O6.C35H50N2O5/c1-24-16-20-39(6)22-28(24)33(41)38-34(42)45-30-21-35(4,17-14-27-11-9-8-10-12-27)32(44-23-43-7)26(3)37-18-13-25(2)36(30,5)31(37)29(40)15-19-37;1-22-15-19-37(6)21-26(22)31(40)36-32(41)42-28-20-33(4,16-13-25-10-8-7-9-11-25)30(39)24(3)35-17-12-23(2)34(28,5)29(35)27(38)14-18-35/h8-12,14,17,24-26,28,30-32H,13,15-16,18-23H2,1-7H3,(H,38,41,42);7-11,13,16,22-24,26,28-30,39H,12,14-15,17-21H2,1-6H3,(H,36,40,41)/t24-,25+,26-,28-,30+,31?,32-,35+,36-,37?;22-,23+,24-,26-,28+,29?,30-,33+,34-,35?/m00/s1
InChIKeyJPVUHAXYCOEADD-PHUWBEBOSA-N
XLogP12.06
TPSA190.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.64
LogP ≤ 512.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The IUPAC name of [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate (CID 158988342) is [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate.
What is the SMILES notation for [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The canonical SMILES for [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate is COCO[C@H]1[C@H](C)C23CCC(=O)C2[C@@](C)([C@H](C)CC3)[C@H](OC(=O)NC(=O)[C@H]2CN(C)CC[C@@H]2C)C[C@@]1(C)C=Cc1ccccc1.C[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN(C)CC[C@@H]1C)C[C@@](C)(C=Cc1ccccc1)[C@@H](O)[C@@H]3C.
What is the InChIKey of [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The InChIKey is JPVUHAXYCOEADD-PHUWBEBOSA-N. The full InChI is InChI=1S/C37H54N2O6.C35H50N2O5/c1-24-16-20-39(6)22-28(24)33(41)38-34(42)45-30-21-35(4,17-14-27-11-9-8-10-12-27)32(44-23-43-7)26(3)37-18-13-25(2)36(30,5)31(37)29(40)15-19-37;1-22-15-19-37(6)21-26(22)31(40)36-32(41)42-28-20-33(4,16-13-25-10-8-7-9-11-25)30(39)24(3)35-17-12-23(2)34(28,5)29(35)27(38)14-18-35/h8-12,14,17,24-26,28,30-32H,13,15-16,18-23H2,1-7H3,(H,38,41,42);7-11,13,16,22-24,26,28-30,39H,12,14-15,17-21H2,1-6H3,(H,36,40,41)/t24-,25+,26-,28-,30+,31?,32-,35+,36-,37?;22-,23+,24-,26-,28+,29?,30-,33+,34-,35?/m00/s1.
What are the key properties of [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate has a molecular weight of 1201.64 g/mol, XLogP of 12.06, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate is sourced from PubChem (CID 158988342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).