[(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

C44H64N4O11S — CID 137490845

IUPAC[(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
SMILESCC1=C(C)C(=O)OC([C@](C)(O)[C@]2(O)CC[C@@]3(O)C4C[C@H]5O[C@]56[C@@H](OC(=O)NCCCCCNC(=O)CCCCC5SCC7NC(=O)NC75)C=CC(=O)[C@]6(C)C4CC[C@]23C)C1
InChIInChI=1S/C44H64N4O11S/c1-24-21-32(57-36(51)25(24)2)41(5,54)43(56)18-17-42(55)27-22-33-44(59-33)31(14-13-30(49)40(44,4)26(27)15-16-39(42,43)3)58-38(53)46-20-10-6-9-19-45-34(50)12-8-7-11-29-35-28(23-60-29)47-37(52)48-35/h13-14,26-29,31-33,35,54-56H,6-12,15-23H2,1-5H3,(H,45,50)(H,46,53)(H2,47,48,52)/t26?,27?,28?,29?,31-,32?,33+,35?,39-,40-,41-,42+,43-,44+/m0/s1
InChIKeyWPRHZJMUONKFLU-MSGYOIBYSA-N
MW857.08 g/mol
LogP3.47
Rot. Bonds14

About [(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

[(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 (PubChem CID 137490845) has the molecular formula C44H64N4O11S and a molecular weight of 857.08 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID137490845
Molecular FormulaC44H64N4O11S
Molecular Weight857.08 g/mol
Exact Mass856.43
IUPAC Name[(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
SMILESCC1=C(C)C(=O)OC([C@](C)(O)[C@]2(O)CC[C@@]3(O)C4C[C@H]5O[C@]56[C@@H](OC(=O)NCCCCCNC(=O)CCCCC5SCC7NC(=O)NC75)C=CC(=O)[C@]6(C)C4CC[C@]23C)C1
InChIInChI=1S/C44H64N4O11S/c1-24-21-32(57-36(51)25(24)2)41(5,54)43(56)18-17-42(55)27-22-33-44(59-33)31(14-13-30(49)40(44,4)26(27)15-16-39(42,43)3)58-38(53)46-20-10-6-9-19-45-34(50)12-8-7-11-29-35-28(23-60-29)47-37(52)48-35/h13-14,26-29,31-33,35,54-56H,6-12,15-23H2,1-5H3,(H,45,50)(H,46,53)(H2,47,48,52)/t26?,27?,28?,29?,31-,32?,33+,35?,39-,40-,41-,42+,43-,44+/m0/s1
InChIKeyWPRHZJMUONKFLU-MSGYOIBYSA-N
XLogP3.47
TPSA225.15 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.08
LogP ≤ 53.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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 [(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 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

[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
tert-butyl N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 73196449
tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 11004741
tert-butyl N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]carbamate
CID 45038395
N-[5-(4-methylphenoxy)pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58913176
tert-butyl N-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 58747046
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 56647427
tert-butyl N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 10600603
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
tert-butyl N-[6-[[6-[[(5S)-6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 118501322
(2R)-6-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 124931395
tert-butyl N-[(2S)-1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 54238794

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C(C)C(=O)OC([C@](C)(O)[C@]2(O)CC[C@@]3(O)C4C[C@H]5O[C@]56[C@@H](OC(=O)NCCCCCNC(=O)CCCCC5SCC7NC(=O)NC75)C=CC(=O)[C@]6(C)C4CC[C@]23C)C1.
What is the InChIKey of [(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?
The InChIKey is WPRHZJMUONKFLU-MSGYOIBYSA-N. The full InChI is InChI=1S/C44H64N4O11S/c1-24-21-32(57-36(51)25(24)2)41(5,54)43(56)18-17-42(55)27-22-33-44(59-33)31(14-13-30(49)40(44,4)26(27)15-16-39(42,43)3)58-38(53)46-20-10-6-9-19-45-34(50)12-8-7-11-29-35-28(23-60-29)47-37(52)48-35/h13-14,26-29,31-33,35,54-56H,6-12,15-23H2,1-5H3,(H,45,50)(H,46,53)(H2,47,48,52)/t26?,27?,28?,29?,31-,32?,33+,35?,39-,40-,41-,42+,43-,44+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 857.08 g/mol, XLogP of 3.47, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 137490845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).