(2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol

C47H60O6 — CID 10963623

IUPAC(2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol
SMILESCC[C@@H](C)[C@@H](OCc1ccccc1)[C@@H](O)C[C@@H](C)CC#CCC[C@@H](OCc1ccccc1)[C@H](C[C@@H](CO)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C47H60O6/c1-4-38(3)47(53-36-42-27-17-9-18-28-42)44(49)30-37(2)20-10-5-19-29-45(51-34-40-23-13-7-14-24-40)46(52-35-41-25-15-8-16-26-41)31-43(32-48)50-33-39-21-11-6-12-22-39/h6-9,11-18,21-28,37-38,43-49H,4,19-20,29-36H2,1-3H3/t37-,38+,43-,44-,45+,46-,47+/m0/s1
InChIKeyVMMWTFDQIGPTAN-MVAUIFNESA-N
MW720.99 g/mol
LogP9.32
Rot. Bonds24

About (2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol

(2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol (PubChem CID 10963623) has the molecular formula C47H60O6 and a molecular weight of 720.99 g/mol. Its IUPAC name is (2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol.

Molecular Properties

Compound Name(2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol
PubChem CID10963623
Molecular FormulaC47H60O6
Molecular Weight720.99 g/mol
Exact Mass720.44
IUPAC Name(2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol
SMILESCC[C@@H](C)[C@@H](OCc1ccccc1)[C@@H](O)C[C@@H](C)CC#CCC[C@@H](OCc1ccccc1)[C@H](C[C@@H](CO)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C47H60O6/c1-4-38(3)47(53-36-42-27-17-9-18-28-42)44(49)30-37(2)20-10-5-19-29-45(51-34-40-23-13-7-14-24-40)46(52-35-41-25-15-8-16-26-41)31-43(32-48)50-33-39-21-11-6-12-22-39/h6-9,11-18,21-28,37-38,43-49H,4,19-20,29-36H2,1-3H3/t37-,38+,43-,44-,45+,46-,47+/m0/s1
InChIKeyVMMWTFDQIGPTAN-MVAUIFNESA-N
XLogP9.32
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.99
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol?
The IUPAC name of (2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol (CID 10963623) is (2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol.
What is the SMILES notation for (2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol?
The canonical SMILES for (2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol is CC[C@@H](C)[C@@H](OCc1ccccc1)[C@@H](O)C[C@@H](C)CC#CCC[C@@H](OCc1ccccc1)[C@H](C[C@@H](CO)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol?
The InChIKey is VMMWTFDQIGPTAN-MVAUIFNESA-N. The full InChI is InChI=1S/C47H60O6/c1-4-38(3)47(53-36-42-27-17-9-18-28-42)44(49)30-37(2)20-10-5-19-29-45(51-34-40-23-13-7-14-24-40)46(52-35-41-25-15-8-16-26-41)31-43(32-48)50-33-39-21-11-6-12-22-39/h6-9,11-18,21-28,37-38,43-49H,4,19-20,29-36H2,1-3H3/t37-,38+,43-,44-,45+,46-,47+/m0/s1.
What are the key properties of (2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol?
(2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol has a molecular weight of 720.99 g/mol, XLogP of 9.32, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol is sourced from PubChem (CID 10963623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).