CID 58287826

C23H33BO4S2 — CID 58287826

IUPAC—
SMILES[B]C[C@@H]1CC(O)[C@H](C/C=C\CSCC(=O)O)[C@H]1/C=C/[C@@H](O)CCc1cc(C)c(C)s1
InChIInChI=1S/C23H33BO4S2/c1-15-11-19(30-16(15)2)8-6-18(25)7-9-20-17(13-24)12-22(26)21(20)5-3-4-10-29-14-23(27)28/h3-4,7,9,11,17-18,20-22,25-26H,5-6,8,10,12-14H2,1-2H3,(H,27,28)/b4-3-,9-7+/t17-,18-,20-,21+,22?/m0/s1
InChIKeyLHZDHKHEWVZTRD-JAKQXKAQSA-N
MW448.46 g/mol
LogP4.18
Rot. Bonds12

About CID 58287826

CID 58287826 (PubChem CID 58287826) has the molecular formula C23H33BO4S2 and a molecular weight of 448.46 g/mol.

Molecular Properties

Compound NameCID 58287826
PubChem CID58287826
Molecular FormulaC23H33BO4S2
Molecular Weight448.46 g/mol
Exact Mass448.19
IUPAC Name—
SMILES[B]C[C@@H]1CC(O)[C@H](C/C=C\CSCC(=O)O)[C@H]1/C=C/[C@@H](O)CCc1cc(C)c(C)s1
InChIInChI=1S/C23H33BO4S2/c1-15-11-19(30-16(15)2)8-6-18(25)7-9-20-17(13-24)12-22(26)21(20)5-3-4-10-29-14-23(27)28/h3-4,7,9,11,17-18,20-22,25-26H,5-6,8,10,12-14H2,1-2H3,(H,27,28)/b4-3-,9-7+/t17-,18-,20-,21+,22?/m0/s1
InChIKeyLHZDHKHEWVZTRD-JAKQXKAQSA-N
XLogP4.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 58287828
CID 58287828
2-[(Z)-3-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]sulfanylprop-2-enyl]sulfanylacetic acid
CID 58806866
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
CID 90764370
CID 90764370
(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
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
(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
(E)-7-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-(5-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 20698854
[[(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
methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
CID 91267419
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91075383
(E)-7-[2-[(E)-5-(2,5-dichlorothiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 20698846

Frequently Asked Questions

What is the IUPAC name of CID 58287826?
The IUPAC name of CID 58287826 (CID 58287826) is not available.
What is the SMILES notation for CID 58287826?
The canonical SMILES for CID 58287826 is [B]C[C@@H]1CC(O)[C@H](C/C=C\CSCC(=O)O)[C@H]1/C=C/[C@@H](O)CCc1cc(C)c(C)s1.
What is the InChIKey of CID 58287826?
The InChIKey is LHZDHKHEWVZTRD-JAKQXKAQSA-N. The full InChI is InChI=1S/C23H33BO4S2/c1-15-11-19(30-16(15)2)8-6-18(25)7-9-20-17(13-24)12-22(26)21(20)5-3-4-10-29-14-23(27)28/h3-4,7,9,11,17-18,20-22,25-26H,5-6,8,10,12-14H2,1-2H3,(H,27,28)/b4-3-,9-7+/t17-,18-,20-,21+,22?/m0/s1.
What are the key properties of CID 58287826?
CID 58287826 has a molecular weight of 448.46 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58287826 is sourced from PubChem (CID 58287826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).