[(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate

C32H50N2O4 — CID 91180910

IUPAC[(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
SMILESC=CC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)[C@H]2CN(C)CC[C@@H]2C)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C32H50N2O4/c1-9-10-14-30(6)18-26(38-29(37)33-28(36)24-19-34(8)17-13-20(24)2)31(7)21(3)11-15-32(23(5)22(30)4)16-12-25(35)27(31)32/h9-10,14,20-24,26-27H,1,11-13,15-19H2,2-8H3,(H,33,36,37)/t20-,21+,22-,23-,24-,26+,27?,30+,31-,32?/m0/s1
InChIKeyXTZXVSMXJBWZHM-AVMSYHBESA-N
MW526.76 g/mol
LogP6.02
Rot. Bonds4

About [(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate

[(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate (PubChem CID 91180910) has the molecular formula C32H50N2O4 and a molecular weight of 526.76 g/mol. Its IUPAC name is [(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate.

Molecular Properties

Compound Name[(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
PubChem CID91180910
Molecular FormulaC32H50N2O4
Molecular Weight526.76 g/mol
Exact Mass526.38
IUPAC Name[(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
SMILESC=CC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)[C@H]2CN(C)CC[C@@H]2C)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C32H50N2O4/c1-9-10-14-30(6)18-26(38-29(37)33-28(36)24-19-34(8)17-13-20(24)2)31(7)21(3)11-15-32(23(5)22(30)4)16-12-25(35)27(31)32/h9-10,14,20-24,26-27H,1,11-13,15-19H2,2-8H3,(H,33,36,37)/t20-,21+,22-,23-,24-,26+,27?,30+,31-,32?/m0/s1
InChIKeyXTZXVSMXJBWZHM-AVMSYHBESA-N
XLogP6.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-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 [(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The IUPAC name of [(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate (CID 91180910) is [(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate.
What is the SMILES notation for [(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The canonical SMILES for [(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate is C=CC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)[C@H]2CN(C)CC[C@@H]2C)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The InChIKey is XTZXVSMXJBWZHM-AVMSYHBESA-N. The full InChI is InChI=1S/C32H50N2O4/c1-9-10-14-30(6)18-26(38-29(37)33-28(36)24-19-34(8)17-13-20(24)2)31(7)21(3)11-15-32(23(5)22(30)4)16-12-25(35)27(31)32/h9-10,14,20-24,26-27H,1,11-13,15-19H2,2-8H3,(H,33,36,37)/t20-,21+,22-,23-,24-,26+,27?,30+,31-,32?/m0/s1.
What are the key properties of [(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
[(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate has a molecular weight of 526.76 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate is sourced from PubChem (CID 91180910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).