(4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one

C31H40O6S2 — CID 10698333

IUPAC(4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
SMILESCC(C)(C)[C@@H](O)[C@H]1O[C@@]2(CCC[C@@H](CSc3ccccc3)O2)[C@]2(CCC[C@@H](CSc3ccccc3)O2)OC1=O
InChIInChI=1S/C31H40O6S2/c1-29(2,3)27(32)26-28(33)37-31(19-11-13-23(35-31)21-39-25-16-8-5-9-17-25)30(36-26)18-10-12-22(34-30)20-38-24-14-6-4-7-15-24/h4-9,14-17,22-23,26-27,32H,10-13,18-21H2,1-3H3/t22-,23-,26+,27-,30-,31-/m0/s1
InChIKeyDVKHCZJJNMMSGF-VNANDHQASA-N
MW572.79 g/mol
LogP6.45
Rot. Bonds7

About (4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one

(4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (PubChem CID 10698333) has the molecular formula C31H40O6S2 and a molecular weight of 572.79 g/mol. Its IUPAC name is (4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.

Molecular Properties

Compound Name(4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
PubChem CID10698333
Molecular FormulaC31H40O6S2
Molecular Weight572.79 g/mol
Exact Mass572.23
IUPAC Name(4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
SMILESCC(C)(C)[C@@H](O)[C@H]1O[C@@]2(CCC[C@@H](CSc3ccccc3)O2)[C@]2(CCC[C@@H](CSc3ccccc3)O2)OC1=O
InChIInChI=1S/C31H40O6S2/c1-29(2,3)27(32)26-28(33)37-31(19-11-13-23(35-31)21-39-25-16-8-5-9-17-25)30(36-26)18-10-12-22(34-30)20-38-24-14-6-4-7-15-24/h4-9,14-17,22-23,26-27,32H,10-13,18-21H2,1-3H3/t22-,23-,26+,27-,30-,31-/m0/s1
InChIKeyDVKHCZJJNMMSGF-VNANDHQASA-N
XLogP6.45
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,11-Bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 85244350
(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10767281
(4S,6R,7S,11S,15R)-15-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10555810
(4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10555811
(4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10579352
(4R,6S,7R,11R,15R)-15-[(R)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10579353
(4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10674058
(4S,6R,7S,11S,15R)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10675313
(4S,6R,7S,11S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10719734
(4R,6S,7R,11R,15R)-15-[(1R)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10816321
[(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol
CID 10929219

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The IUPAC name of (4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (CID 10698333) is (4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.
What is the SMILES notation for (4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The canonical SMILES for (4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is CC(C)(C)[C@@H](O)[C@H]1O[C@@]2(CCC[C@@H](CSc3ccccc3)O2)[C@]2(CCC[C@@H](CSc3ccccc3)O2)OC1=O.
What is the InChIKey of (4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The InChIKey is DVKHCZJJNMMSGF-VNANDHQASA-N. The full InChI is InChI=1S/C31H40O6S2/c1-29(2,3)27(32)26-28(33)37-31(19-11-13-23(35-31)21-39-25-16-8-5-9-17-25)30(36-26)18-10-12-22(34-30)20-38-24-14-6-4-7-15-24/h4-9,14-17,22-23,26-27,32H,10-13,18-21H2,1-3H3/t22-,23-,26+,27-,30-,31-/m0/s1.
What are the key properties of (4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
(4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one has a molecular weight of 572.79 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is sourced from PubChem (CID 10698333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).