(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

C31H45NO7 — CID 10143730

IUPAC(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
SMILESCCCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3oc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C31H45NO7/c1-7-8-11-21-28(35)18(2)10-9-14-31(6)26(39-31)16-24(20-12-13-23-22(15-20)32-19(3)37-23)38-27(34)17-25(33)30(4,5)29(21)36/h12-13,15,18,21,24-26,28,33,35H,7-11,14,16-17H2,1-6H3/t18-,21+,24-,25-,26-,28-,31+/m0/s1
InChIKeyRKRBDNQXMQCISI-JKOLPDGMSA-N
MW543.70 g/mol
LogP5.60
Rot. Bonds4

About (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

(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 (PubChem CID 10143730) has the molecular formula C31H45NO7 and a molecular weight of 543.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10143730
Molecular FormulaC31H45NO7
Molecular Weight543.70 g/mol
Exact Mass543.32
IUPAC Name(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
SMILESCCCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3oc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C31H45NO7/c1-7-8-11-21-28(35)18(2)10-9-14-31(6)26(39-31)16-24(20-12-13-23-22(15-20)32-19(3)37-23)38-27(34)17-25(33)30(4,5)29(21)36/h12-13,15,18,21,24-26,28,33,35H,7-11,14,16-17H2,1-6H3/t18-,21+,24-,25-,26-,28-,31+/m0/s1
InChIKeyRKRBDNQXMQCISI-JKOLPDGMSA-N
XLogP5.60
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3oc(C)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)-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?
The InChIKey is RKRBDNQXMQCISI-JKOLPDGMSA-N. The full InChI is InChI=1S/C31H45NO7/c1-7-8-11-21-28(35)18(2)10-9-14-31(6)26(39-31)16-24(20-12-13-23-22(15-20)32-19(3)37-23)38-27(34)17-25(33)30(4,5)29(21)36/h12-13,15,18,21,24-26,28,33,35H,7-11,14,16-17H2,1-6H3/t18-,21+,24-,25-,26-,28-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 543.70 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10143730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).