[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate

C27H42N2O5 — CID 59439218

IUPAC[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)C2CCNCC2)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H42N2O5/c1-6-25(4)15-20(34-24(33)29-23(32)18-9-13-28-14-10-18)26(5)16(2)7-11-27(17(3)22(25)31)12-8-19(30)21(26)27/h6,16-18,20-22,28,31H,1,7-15H2,2-5H3,(H,29,32,33)/t16-,17+,20-,21?,22+,25-,26+,27?/m1/s1
InChIKeyWRAIOSGJBVFFEF-PTHVRNICSA-N
MW474.64 g/mol
LogP3.60
Rot. Bonds3

About [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate

[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate (PubChem CID 59439218) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate.

Molecular Properties

Compound Name[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate
PubChem CID59439218
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)C2CCNCC2)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H42N2O5/c1-6-25(4)15-20(34-24(33)29-23(32)18-9-13-28-14-10-18)26(5)16(2)7-11-27(17(3)22(25)31)12-8-19(30)21(26)27/h6,16-18,20-22,28,31H,1,7-15H2,2-5H3,(H,29,32,33)/t16-,17+,20-,21?,22+,25-,26+,27?/m1/s1
InChIKeyWRAIOSGJBVFFEF-PTHVRNICSA-N
XLogP3.60
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate?
The IUPAC name of [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate (CID 59439218) is [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate.
What is the SMILES notation for [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate?
The canonical SMILES for [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate is C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)C2CCNCC2)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate?
The InChIKey is WRAIOSGJBVFFEF-PTHVRNICSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-6-25(4)15-20(34-24(33)29-23(32)18-9-13-28-14-10-18)26(5)16(2)7-11-27(17(3)22(25)31)12-8-19(30)21(26)27/h6,16-18,20-22,28,31H,1,7-15H2,2-5H3,(H,29,32,33)/t16-,17+,20-,21?,22+,25-,26+,27?/m1/s1.
What are the key properties of [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate?
[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate has a molecular weight of 474.64 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(piperidine-4-carbonyl)carbamate is sourced from PubChem (CID 59439218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).