benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate

C30H43NO5 — CID 11620246

IUPACbenzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate
SMILESCCC[C@H](/C=C\CC[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)COCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H43NO5/c1-4-13-27(31-30(34)36-22-26-16-9-6-10-17-26)18-11-12-19-28(32)24(3)29(33)23(2)20-35-21-25-14-7-5-8-15-25/h5-11,14-18,23-24,27-29,32-33H,4,12-13,19-22H2,1-3H3,(H,31,34)/b18-11-/t23-,24-,27-,28-,29-/m1/s1
InChIKeySRLULNWGYOFHJA-VJVPZXQGSA-N
MW497.68 g/mol
LogP5.63
Rot. Bonds16

About benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate

benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate (PubChem CID 11620246) has the molecular formula C30H43NO5 and a molecular weight of 497.68 g/mol. Its IUPAC name is benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate
PubChem CID11620246
Molecular FormulaC30H43NO5
Molecular Weight497.68 g/mol
Exact Mass497.31
IUPAC Namebenzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate
SMILESCCC[C@H](/C=C\CC[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)COCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H43NO5/c1-4-13-27(31-30(34)36-22-26-16-9-6-10-17-26)18-11-12-19-28(32)24(3)29(33)23(2)20-35-21-25-14-7-5-8-15-25/h5-11,14-18,23-24,27-29,32-33H,4,12-13,19-22H2,1-3H3,(H,31,34)/b18-11-/t23-,24-,27-,28-,29-/m1/s1
InChIKeySRLULNWGYOFHJA-VJVPZXQGSA-N
XLogP5.63
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate with MolForge

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Related Compounds

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benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
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benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate?
The IUPAC name of benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate (CID 11620246) is benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate?
The canonical SMILES for benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate is CCC[C@H](/C=C\CC[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)COCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate?
The InChIKey is SRLULNWGYOFHJA-VJVPZXQGSA-N. The full InChI is InChI=1S/C30H43NO5/c1-4-13-27(31-30(34)36-22-26-16-9-6-10-17-26)18-11-12-19-28(32)24(3)29(33)23(2)20-35-21-25-14-7-5-8-15-25/h5-11,14-18,23-24,27-29,32-33H,4,12-13,19-22H2,1-3H3,(H,31,34)/b18-11-/t23-,24-,27-,28-,29-/m1/s1.
What are the key properties of benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate?
benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate has a molecular weight of 497.68 g/mol, XLogP of 5.63, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z,4R,9R,10R,11R,12R)-9,11-dihydroxy-10,12-dimethyl-13-phenylmethoxytridec-5-en-4-yl]carbamate is sourced from PubChem (CID 11620246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).