[(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate

C38H49N3O8S — CID 91180754

IUPAC[(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C38H49N3O8S/c1-7-10-27-35(49-37(47)39-19-9-20-41-32(43)17-18-33(41)44)24(3)12-8-11-23(2)13-15-29(26-14-16-30-28(21-26)40-25(4)50-30)48-34(45)22-31(42)38(5,6)36(27)46/h7,13-14,16-18,21,24,27,29,31,35,42H,1,8-12,15,19-20,22H2,2-6H3,(H,39,47)/t24-,27+,29-,31-,35-/m0/s1
InChIKeyYMNPIKKPNLUKIW-NTXDRCPESA-N
MW707.89 g/mol
LogP6.29
Rot. Bonds8

About [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate

[(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate (PubChem CID 91180754) has the molecular formula C38H49N3O8S and a molecular weight of 707.89 g/mol. Its IUPAC name is [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate.

Molecular Properties

Compound Name[(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate
PubChem CID91180754
Molecular FormulaC38H49N3O8S
Molecular Weight707.89 g/mol
Exact Mass707.32
IUPAC Name[(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C38H49N3O8S/c1-7-10-27-35(49-37(47)39-19-9-20-41-32(43)17-18-33(41)44)24(3)12-8-11-23(2)13-15-29(26-14-16-30-28(21-26)40-25(4)50-30)48-34(45)22-31(42)38(5,6)36(27)46/h7,13-14,16-18,21,24,27,29,31,35,42H,1,8-12,15,19-20,22H2,2-6H3,(H,39,47)/t24-,27+,29-,31-,35-/m0/s1
InChIKeyYMNPIKKPNLUKIW-NTXDRCPESA-N
XLogP6.29
TPSA152.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.89
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate with MolForge

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Related Compounds

Sagopilone
CID 11284169
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 9806054
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 11168304
7,11-Dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 9937237
(13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 58657368
(1S,3S,11S,16R)-3-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59890411
(8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 59890428
(4Z,7S,11S,14R,15S,16S)-4-fluoro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione
CID 69956825
(4E,7S,11S,14R,15S,16S)-4-fluoro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione
CID 69957382
4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 72384098
16-Fluoro-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 85327072
4,13-Dihydroxy-8-methoxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-oxacyclohexadecane-2,6-dione
CID 89717492

Frequently Asked Questions

What is the IUPAC name of [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate?
The IUPAC name of [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate (CID 91180754) is [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate.
What is the SMILES notation for [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate?
The canonical SMILES for [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate is C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)NCCCN1C(=O)C=CC1=O.
What is the InChIKey of [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate?
The InChIKey is YMNPIKKPNLUKIW-NTXDRCPESA-N. The full InChI is InChI=1S/C38H49N3O8S/c1-7-10-27-35(49-37(47)39-19-9-20-41-32(43)17-18-33(41)44)24(3)12-8-11-23(2)13-15-29(26-14-16-30-28(21-26)40-25(4)50-30)48-34(45)22-31(42)38(5,6)36(27)46/h7,13-14,16-18,21,24,27,29,31,35,42H,1,8-12,15,19-20,22H2,2-6H3,(H,39,47)/t24-,27+,29-,31-,35-/m0/s1.
What are the key properties of [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate?
[(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate has a molecular weight of 707.89 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate is sourced from PubChem (CID 91180754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).