3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol

C36H56O5S — CID 58351199

IUPAC3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
SMILESC=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)[C@@H](CC2C[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C36H56O5S/c1-7-24(2)18-29-21-30(34(28(29)6)23-42(38,39)33-13-9-8-10-14-33)22-36-27(5)25(3)19-32(41-36)15-16-35-26(4)20-31(40-35)12-11-17-37/h8-10,13-14,24-25,28-32,34-37H,4-5,7,11-12,15-23H2,1-3,6H3/t24-,25-,28+,29+,30?,31+,32+,34-,35?,36-/m1/s1
InChIKeyGAIBKNQUBDRDDV-AVZIGCKJSA-N
MW600.91 g/mol
LogP7.79
Rot. Bonds14

About 3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol

3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol (PubChem CID 58351199) has the molecular formula C36H56O5S and a molecular weight of 600.91 g/mol. Its IUPAC name is 3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
PubChem CID58351199
Molecular FormulaC36H56O5S
Molecular Weight600.91 g/mol
Exact Mass600.38
IUPAC Name3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
SMILESC=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)[C@@H](CC2C[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C36H56O5S/c1-7-24(2)18-29-21-30(34(28(29)6)23-42(38,39)33-13-9-8-10-14-33)22-36-27(5)25(3)19-32(41-36)15-16-35-26(4)20-31(40-35)12-11-17-37/h8-10,13-14,24-25,28-32,34-37H,4-5,7,11-12,15-23H2,1-3,6H3/t24-,25-,28+,29+,30?,31+,32+,34-,35?,36-/m1/s1
InChIKeyGAIBKNQUBDRDDV-AVZIGCKJSA-N
XLogP7.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.91
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol (CID 58351199) is 3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol is C=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)[C@@H](CC2C[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
The InChIKey is GAIBKNQUBDRDDV-AVZIGCKJSA-N. The full InChI is InChI=1S/C36H56O5S/c1-7-24(2)18-29-21-30(34(28(29)6)23-42(38,39)33-13-9-8-10-14-33)22-36-27(5)25(3)19-32(41-36)15-16-35-26(4)20-31(40-35)12-11-17-37/h8-10,13-14,24-25,28-32,34-37H,4-5,7,11-12,15-23H2,1-3,6H3/t24-,25-,28+,29+,30?,31+,32+,34-,35?,36-/m1/s1.
What are the key properties of 3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol has a molecular weight of 600.91 g/mol, XLogP of 7.79, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol is sourced from PubChem (CID 58351199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).