(1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C30H42N2O7 — CID 11364739

IUPAC(1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3oc(CN)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C30H42N2O7/c1-6-8-19-27(35)17(2)9-7-12-30(5)24(39-30)14-22(38-26(34)15-23(33)29(3,4)28(19)36)18-10-11-21-20(13-18)32-25(16-31)37-21/h6,10-11,13,17,19,22-24,27,33,35H,1,7-9,12,14-16,31H2,2-5H3/t17-,19+,22-,23-,24-,27-,30+/m0/s1
InChIKeyNXDOVQJJHBWCMD-XLEDYMSASA-N
MW542.67 g/mol
LogP4.14
Rot. Bonds4

About (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 11364739) has the molecular formula C30H42N2O7 and a molecular weight of 542.67 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID11364739
Molecular FormulaC30H42N2O7
Molecular Weight542.67 g/mol
Exact Mass542.30
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3oc(CN)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C30H42N2O7/c1-6-8-19-27(35)17(2)9-7-12-30(5)24(39-30)14-22(38-26(34)15-23(33)29(3,4)28(19)36)18-10-11-21-20(13-18)32-25(16-31)37-21/h6,10-11,13,17,19,22-24,27,33,35H,1,7-9,12,14-16,31H2,2-5H3/t17-,19+,22-,23-,24-,27-,30+/m0/s1
InChIKeyNXDOVQJJHBWCMD-XLEDYMSASA-N
XLogP4.14
TPSA148.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Related Compounds

(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87900996
(1S,7S,10R,11S,12S,16R)-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 59818459
(1S,3S,7S,10R,11S)-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 90699632
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 11192225
(1S,3S,7S,10R,11S,12S,16R)-10-butyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10143730
(1S,3S,7S,10S,11S,12S,16S)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87999971
(1S,3S,7S,10R,11S,16R)-3-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87999970
(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87338128
(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 67546379
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 11691994
(1S,3S,11S,16R)-3-[1-(2-aminoethyl)-2-methylbenzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59890419
(1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-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 58537136

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 11364739) is (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3oc(CN)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is NXDOVQJJHBWCMD-XLEDYMSASA-N. The full InChI is InChI=1S/C30H42N2O7/c1-6-8-19-27(35)17(2)9-7-12-30(5)24(39-30)14-22(38-26(34)15-23(33)29(3,4)28(19)36)18-10-11-21-20(13-18)32-25(16-31)37-21/h6,10-11,13,17,19,22-24,27,33,35H,1,7-9,12,14-16,31H2,2-5H3/t17-,19+,22-,23-,24-,27-,30+/m0/s1.
What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 542.67 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,11S,12S,16R)-3-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 11364739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).