[2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

C38H52N2O10S — CID 139481423

IUPAC[2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCC1=C(COC(=O)CCCCC2SCC3NC(=O)NC32)CC(C(C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O
InChIInChI=1S/C38H52N2O10S/c1-20-21(18-48-29(42)10-6-5-8-25-30-24(19-51-25)39-32(44)40-30)16-27(49-31(20)43)35(4,45)38(47)15-14-36(46)23-17-28-37(50-28)12-7-9-26(41)34(37,3)22(23)11-13-33(36,38)2/h7,9,22-25,27-28,30,45-47H,5-6,8,10-19H2,1-4H3,(H2,39,40,44)/t22-,23+,24?,25?,27?,28+,30?,33-,34-,35?,36+,37+,38-/m0/s1
InChIKeyMQZQFUVGOZBDME-SRPHQJDUSA-N
MW728.90 g/mol
LogP3.00
Rot. Bonds9

About [2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

[2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 139481423) has the molecular formula C38H52N2O10S and a molecular weight of 728.90 g/mol. Its IUPAC name is [2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Name[2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID139481423
Molecular FormulaC38H52N2O10S
Molecular Weight728.90 g/mol
Exact Mass728.33
IUPAC Name[2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCC1=C(COC(=O)CCCCC2SCC3NC(=O)NC32)CC(C(C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O
InChIInChI=1S/C38H52N2O10S/c1-20-21(18-48-29(42)10-6-5-8-25-30-24(19-51-25)39-32(44)40-30)16-27(49-31(20)43)35(4,45)38(47)15-14-36(46)23-17-28-37(50-28)12-7-9-26(41)34(37,3)22(23)11-13-33(36,38)2/h7,9,22-25,27-28,30,45-47H,5-6,8,10-19H2,1-4H3,(H2,39,40,44)/t22-,23+,24?,25?,27?,28+,30?,33-,34-,35?,36+,37+,38-/m0/s1
InChIKeyMQZQFUVGOZBDME-SRPHQJDUSA-N
XLogP3.00
TPSA184.02 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate 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

[(2R,6S,7S,9R,12R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 137490845
(2R,7S,9R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 89409052
[(1S,2R,7S,9R,11R,12S,13S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate
CID 155552191
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 73324179
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
[(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 134377932
tert-butyl 6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoate
CID 158605835
[(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
CID 153341805
[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87546869
(2R)-2-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 10553985
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
[3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 102160114

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of [2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 139481423) is [2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for [2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for [2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is CC1=C(COC(=O)CCCCC2SCC3NC(=O)NC32)CC(C(C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O.
What is the InChIKey of [2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is MQZQFUVGOZBDME-SRPHQJDUSA-N. The full InChI is InChI=1S/C38H52N2O10S/c1-20-21(18-48-29(42)10-6-5-8-25-30-24(19-51-25)39-32(44)40-30)16-27(49-31(20)43)35(4,45)38(47)15-14-36(46)23-17-28-37(50-28)12-7-9-26(41)34(37,3)22(23)11-13-33(36,38)2/h7,9,22-25,27-28,30,45-47H,5-6,8,10-19H2,1-4H3,(H2,39,40,44)/t22-,23+,24?,25?,27?,28+,30?,33-,34-,35?,36+,37+,38-/m0/s1.
What are the key properties of [2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
[2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 728.90 g/mol, XLogP of 3.00, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-5-methyl-6-oxo-2,3-dihydropyran-4-yl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 139481423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).