[(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate

C31H45N3O9S — CID 162937213

IUPAC[(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate
SMILESCOc1c2c(O)c(c3c1NC(=O)CS3)NC(=O)/C(C)=C\CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C\[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)C2
InChIInChI=1S/C31H45N3O9S/c1-15-11-19-26(37)23(29-24(28(19)42-7)33-22(35)14-44-29)34-30(38)16(2)9-8-10-20(40-5)27(43-31(32)39)18(4)13-17(3)25(36)21(12-15)41-6/h9,13,15,17,20-21,25,27,36-37H,8,10-12,14H2,1-7H3,(H2,32,39)(H,33,35)(H,34,38)/b16-9-,18-13-/t15-,17+,20+,21+,25-,27+/m1/s1
InChIKeyQGZAKVRVQXKUBI-QTASEYKWSA-N
MW635.78 g/mol
LogP4.13
Rot. Bonds4

About [(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate

[(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate (PubChem CID 162937213) has the molecular formula C31H45N3O9S and a molecular weight of 635.78 g/mol. Its IUPAC name is [(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate.

Molecular Properties

Compound Name[(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate
PubChem CID162937213
Molecular FormulaC31H45N3O9S
Molecular Weight635.78 g/mol
Exact Mass635.29
IUPAC Name[(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate
SMILESCOc1c2c(O)c(c3c1NC(=O)CS3)NC(=O)/C(C)=C\CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C\[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)C2
InChIInChI=1S/C31H45N3O9S/c1-15-11-19-26(37)23(29-24(28(19)42-7)33-22(35)14-44-29)34-30(38)16(2)9-8-10-20(40-5)27(43-31(32)39)18(4)13-17(3)25(36)21(12-15)41-6/h9,13,15,17,20-21,25,27,36-37H,8,10-12,14H2,1-7H3,(H2,32,39)(H,33,35)(H,34,38)/b16-9-,18-13-/t15-,17+,20+,21+,25-,27+/m1/s1
InChIKeyQGZAKVRVQXKUBI-QTASEYKWSA-N
XLogP4.13
TPSA178.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.78
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate with MolForge

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Related Compounds

[(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 24985511
[(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 24985334
[(9S,12S,13R,14S,16R)-13,20-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 91006511
[(4Z,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 172652570
[(4E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 24795078
[(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 90929502
[(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 91617211
[(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 25008955
[(4E,8S,9S,10E,12S,13R,14S,16R)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 57326964
[(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,16,18(22),19-hexaen-9-yl] carbamate
CID 91525534
[(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 25007898
[(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16,19-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 24985161

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate?
The IUPAC name of [(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate (CID 162937213) is [(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate.
What is the SMILES notation for [(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate?
The canonical SMILES for [(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate is COc1c2c(O)c(c3c1NC(=O)CS3)NC(=O)/C(C)=C\CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C\[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)C2.
What is the InChIKey of [(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate?
The InChIKey is QGZAKVRVQXKUBI-QTASEYKWSA-N. The full InChI is InChI=1S/C31H45N3O9S/c1-15-11-19-26(37)23(29-24(28(19)42-7)33-22(35)14-44-29)34-30(38)16(2)9-8-10-20(40-5)27(43-31(32)39)18(4)13-17(3)25(36)21(12-15)41-6/h9,13,15,17,20-21,25,27,36-37H,8,10-12,14H2,1-7H3,(H2,32,39)(H,33,35)(H,34,38)/b16-9-,18-13-/t15-,17+,20+,21+,25-,27+/m1/s1.
What are the key properties of [(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate?
[(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate has a molecular weight of 635.78 g/mol, XLogP of 4.13, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R,7S,8Z,10S,11S,14Z)-6,26-dihydroxy-5,11,25-trimethoxy-3,7,9,15-tetramethyl-16,22-dioxo-20-thia-17,23-diazatricyclo[16.7.1.019,24]hexacosa-1(26),8,14,18,24-pentaen-10-yl] carbamate is sourced from PubChem (CID 162937213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).