(1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one

C35H48O8 — CID 101366253

IUPAC(1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC(c3ccccc3)O[C@H]([C@@H]2C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(c3ccccc3)O[C@@H]([C@H]2C)[C@]1(C)O
InChIInChI=1S/C35H48O8/c1-8-26-35(7,38)30-21(3)27(40-32(43-30)24-15-11-9-12-16-24)20(2)19-34(6,37)29-22(4)28(23(5)31(36)39-26)41-33(42-29)25-17-13-10-14-18-25/h9-18,20-23,26-30,32-33,37-38H,8,19H2,1-7H3/t20-,21+,22-,23-,26-,27+,28+,29-,30+,32?,33?,34-,35-/m1/s1
InChIKeyMZLDSFPGDPUDGB-OMKOJESKSA-N
MW596.76 g/mol
LogP5.72
Rot. Bonds3

About (1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one

(1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one (PubChem CID 101366253) has the molecular formula C35H48O8 and a molecular weight of 596.76 g/mol. Its IUPAC name is (1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one.

Molecular Properties

Compound Name(1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
PubChem CID101366253
Molecular FormulaC35H48O8
Molecular Weight596.76 g/mol
Exact Mass596.33
IUPAC Name(1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC(c3ccccc3)O[C@H]([C@@H]2C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(c3ccccc3)O[C@@H]([C@H]2C)[C@]1(C)O
InChIInChI=1S/C35H48O8/c1-8-26-35(7,38)30-21(3)27(40-32(43-30)24-15-11-9-12-16-24)20(2)19-34(6,37)29-22(4)28(23(5)31(36)39-26)41-33(42-29)25-17-13-10-14-18-25/h9-18,20-23,26-30,32-33,37-38H,8,19H2,1-7H3/t20-,21+,22-,23-,26-,27+,28+,29-,30+,32?,33?,34-,35-/m1/s1
InChIKeyMZLDSFPGDPUDGB-OMKOJESKSA-N
XLogP5.72
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one with MolForge

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Related Compounds

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(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one?
The IUPAC name of (1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one (CID 101366253) is (1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one.
What is the SMILES notation for (1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one?
The canonical SMILES for (1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC(c3ccccc3)O[C@H]([C@@H]2C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(c3ccccc3)O[C@@H]([C@H]2C)[C@]1(C)O.
What is the InChIKey of (1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one?
The InChIKey is MZLDSFPGDPUDGB-OMKOJESKSA-N. The full InChI is InChI=1S/C35H48O8/c1-8-26-35(7,38)30-21(3)27(40-32(43-30)24-15-11-9-12-16-24)20(2)19-34(6,37)29-22(4)28(23(5)31(36)39-26)41-33(42-29)25-17-13-10-14-18-25/h9-18,20-23,26-30,32-33,37-38H,8,19H2,1-7H3/t20-,21+,22-,23-,26-,27+,28+,29-,30+,32?,33?,34-,35-/m1/s1.
What are the key properties of (1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one?
(1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one has a molecular weight of 596.76 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one is sourced from PubChem (CID 101366253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).