(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

C32H40O8S2 — CID 10675313

IUPAC(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
SMILESCC1(C)OC[C@H]([C@H](O)[C@H]2O[C@@]3(CCC[C@@H](CSc4ccccc4)O3)[C@]3(CCC[C@@H](CSc4ccccc4)O3)OC2=O)O1
InChIInChI=1S/C32H40O8S2/c1-30(2)35-19-26(38-30)27(33)28-29(34)40-32(18-10-12-23(37-32)21-42-25-15-7-4-8-16-25)31(39-28)17-9-11-22(36-31)20-41-24-13-5-3-6-14-24/h3-8,13-16,22-23,26-28,33H,9-12,17-21H2,1-2H3/t22-,23-,26+,27-,28+,31-,32-/m0/s1
InChIKeyHNKPMIHSWRJDCS-KGQBDBHJSA-N
MW616.80 g/mol
LogP5.56
Rot. Bonds8

About (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

(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 (PubChem CID 10675313) has the molecular formula C32H40O8S2 and a molecular weight of 616.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10675313
Molecular FormulaC32H40O8S2
Molecular Weight616.80 g/mol
Exact Mass616.22
IUPAC Name(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
SMILESCC1(C)OC[C@H]([C@H](O)[C@H]2O[C@@]3(CCC[C@@H](CSc4ccccc4)O3)[C@]3(CCC[C@@H](CSc4ccccc4)O3)OC2=O)O1
InChIInChI=1S/C32H40O8S2/c1-30(2)35-19-26(38-30)27(33)28-29(34)40-32(18-10-12-23(37-32)21-42-25-15-7-4-8-16-25)31(39-28)17-9-11-22(36-31)20-41-24-13-5-3-6-14-24/h3-8,13-16,22-23,26-28,33H,9-12,17-21H2,1-2H3/t22-,23-,26+,27-,28+,31-,32-/m0/s1
InChIKeyHNKPMIHSWRJDCS-KGQBDBHJSA-N
XLogP5.56
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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-[(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-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10698333
(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
methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 10862576
methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate
CID 10885500
propan-2-yl (2S,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxane-2-carboxylate
CID 11713150

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC[C@H]([C@H](O)[C@H]2O[C@@]3(CCC[C@@H](CSc4ccccc4)O3)[C@]3(CCC[C@@H](CSc4ccccc4)O3)OC2=O)O1.
What is the InChIKey of (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?
The InChIKey is HNKPMIHSWRJDCS-KGQBDBHJSA-N. The full InChI is InChI=1S/C32H40O8S2/c1-30(2)35-19-26(38-30)27(33)28-29(34)40-32(18-10-12-23(37-32)21-42-25-15-7-4-8-16-25)31(39-28)17-9-11-22(36-31)20-41-24-13-5-3-6-14-24/h3-8,13-16,22-23,26-28,33H,9-12,17-21H2,1-2H3/t22-,23-,26+,27-,28+,31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 616.80 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10675313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).