(3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol

C32H50O4S — CID 10951567

IUPAC(3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol
SMILESCC[C@H](CCCC(O)CCCC[C@@H](C)C[C@H](C)COCc1ccccc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H50O4S/c1-5-29(25-37(34,35)32-20-18-26(2)19-21-32)15-11-17-31(33)16-10-9-12-27(3)22-28(4)23-36-24-30-13-7-6-8-14-30/h6-8,13-14,18-21,27-29,31,33H,5,9-12,15-17,22-25H2,1-4H3/t27-,28+,29-,31?/m1/s1
InChIKeyVSVPICLZGMQWHB-ABFBDFFOSA-N
MW530.82 g/mol
LogP7.77
Rot. Bonds19

About (3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol

(3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol (PubChem CID 10951567) has the molecular formula C32H50O4S and a molecular weight of 530.82 g/mol. Its IUPAC name is (3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol.

Molecular Properties

Compound Name(3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol
PubChem CID10951567
Molecular FormulaC32H50O4S
Molecular Weight530.82 g/mol
Exact Mass530.34
IUPAC Name(3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol
SMILESCC[C@H](CCCC(O)CCCC[C@@H](C)C[C@H](C)COCc1ccccc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H50O4S/c1-5-29(25-37(34,35)32-20-18-26(2)19-21-32)15-11-17-31(33)16-10-9-12-27(3)22-28(4)23-36-24-30-13-7-6-8-14-30/h6-8,13-14,18-21,27-29,31,33H,5,9-12,15-17,22-25H2,1-4H3/t27-,28+,29-,31?/m1/s1
InChIKeyVSVPICLZGMQWHB-ABFBDFFOSA-N
XLogP7.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol?
The IUPAC name of (3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol (CID 10951567) is (3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol.
What is the SMILES notation for (3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol?
The canonical SMILES for (3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol is CC[C@H](CCCC(O)CCCC[C@@H](C)C[C@H](C)COCc1ccccc1)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol?
The InChIKey is VSVPICLZGMQWHB-ABFBDFFOSA-N. The full InChI is InChI=1S/C32H50O4S/c1-5-29(25-37(34,35)32-20-18-26(2)19-21-32)15-11-17-31(33)16-10-9-12-27(3)22-28(4)23-36-24-30-13-7-6-8-14-30/h6-8,13-14,18-21,27-29,31,33H,5,9-12,15-17,22-25H2,1-4H3/t27-,28+,29-,31?/m1/s1.
What are the key properties of (3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol?
(3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol has a molecular weight of 530.82 g/mol, XLogP of 7.77, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12R,14S)-12,14-dimethyl-3-[(4-methylphenyl)sulfonylmethyl]-15-phenylmethoxypentadecan-7-ol is sourced from PubChem (CID 10951567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).