[[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate

C26H38ClNO8S2 — CID 10188725

IUPAC[[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate
SMILESCC(=O)OCN(C(=O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@H](O)CCc2cc(Cl)c(C)s2)[C@@H](O)C[C@H]1O)S(C)(=O)=O
InChIInChI=1S/C26H38ClNO8S2/c1-17-23(27)14-20(37-17)12-10-19(30)11-13-22-21(24(31)15-25(22)32)8-6-4-5-7-9-26(33)28(38(3,34)35)16-36-18(2)29/h4,6,11,13-14,19,21-22,24-25,30-32H,5,7-10,12,15-16H2,1-3H3/b6-4-,13-11+/t19-,21+,22+,24-,25+/m1/s1
InChIKeyPEXAIRDOSAURSL-MYDMIOHFSA-N
MW592.18 g/mol
LogP3.34
Rot. Bonds14

About [[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate

[[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate (PubChem CID 10188725) has the molecular formula C26H38ClNO8S2 and a molecular weight of 592.18 g/mol. Its IUPAC name is [[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate.

Molecular Properties

Compound Name[[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate
PubChem CID10188725
Molecular FormulaC26H38ClNO8S2
Molecular Weight592.18 g/mol
Exact Mass591.17
IUPAC Name[[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate
SMILESCC(=O)OCN(C(=O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@H](O)CCc2cc(Cl)c(C)s2)[C@@H](O)C[C@H]1O)S(C)(=O)=O
InChIInChI=1S/C26H38ClNO8S2/c1-17-23(27)14-20(37-17)12-10-19(30)11-13-22-21(24(31)15-25(22)32)8-6-4-5-7-9-26(33)28(38(3,34)35)16-36-18(2)29/h4,6,11,13-14,19,21-22,24-25,30-32H,5,7-10,12,15-16H2,1-3H3/b6-4-,13-11+/t19-,21+,22+,24-,25+/m1/s1
InChIKeyPEXAIRDOSAURSL-MYDMIOHFSA-N
XLogP3.34
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.18
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol
CID 18710629
methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate
CID 10282641
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide
CID 91511994
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide
CID 11533332
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 158305663
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide
CID 71286288
(Z)-7-[(1R,2R)-2-[(E)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 59959281
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid
CID 159416044
methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate
CID 58601341
(E)-7-[2-[(E)-5-(2,5-dichlorothiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 20698846
7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 54213489
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10046692

Frequently Asked Questions

What is the IUPAC name of [[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate?
The IUPAC name of [[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate (CID 10188725) is [[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate.
What is the SMILES notation for [[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate?
The canonical SMILES for [[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate is CC(=O)OCN(C(=O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@H](O)CCc2cc(Cl)c(C)s2)[C@@H](O)C[C@H]1O)S(C)(=O)=O.
What is the InChIKey of [[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate?
The InChIKey is PEXAIRDOSAURSL-MYDMIOHFSA-N. The full InChI is InChI=1S/C26H38ClNO8S2/c1-17-23(27)14-20(37-17)12-10-19(30)11-13-22-21(24(31)15-25(22)32)8-6-4-5-7-9-26(33)28(38(3,34)35)16-36-18(2)29/h4,6,11,13-14,19,21-22,24-25,30-32H,5,7-10,12,15-16H2,1-3H3/b6-4-,13-11+/t19-,21+,22+,24-,25+/m1/s1.
What are the key properties of [[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate?
[[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate has a molecular weight of 592.18 g/mol, XLogP of 3.34, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate is sourced from PubChem (CID 10188725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).