(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C44H69NO14 — CID 70694025

IUPAC(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3Cc2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C44H69NO14/c1-13-31-44(10,51)36(47)25(4)33(46)23(2)20-43(9,53-12)38(26(5)34(27(6)39(49)56-31)57-32-21-42(8,52-11)37(48)28(7)55-32)59-40-35-30(19-24(3)54-40)45(41(50)58-35)22-29-17-15-14-16-18-29/h14-18,23-28,30-32,34-38,40,47-48,51H,13,19-22H2,1-12H3/t23-,24-,25+,26+,27-,28+,30+,31-,32+,34+,35-,36-,37+,38-,40+,42-,43-,44-/m1/s1
InChIKeyRUPUISDCPGUVSN-KCDUWHHUSA-N
MW836.03 g/mol
LogP4.54
Rot. Bonds9

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 70694025) has the molecular formula C44H69NO14 and a molecular weight of 836.03 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID70694025
Molecular FormulaC44H69NO14
Molecular Weight836.03 g/mol
Exact Mass835.47
IUPAC Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3Cc2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C44H69NO14/c1-13-31-44(10,51)36(47)25(4)33(46)23(2)20-43(9,53-12)38(26(5)34(27(6)39(49)56-31)57-32-21-42(8,52-11)37(48)28(7)55-32)59-40-35-30(19-24(3)54-40)45(41(50)58-35)22-29-17-15-14-16-18-29/h14-18,23-28,30-32,34-38,40,47-48,51H,13,19-22H2,1-12H3/t23-,24-,25+,26+,27-,28+,30+,31-,32+,34+,35-,36-,37+,38-,40+,42-,43-,44-/m1/s1
InChIKeyRUPUISDCPGUVSN-KCDUWHHUSA-N
XLogP4.54
TPSA188.98 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.03
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 70694025) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3Cc2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is RUPUISDCPGUVSN-KCDUWHHUSA-N. The full InChI is InChI=1S/C44H69NO14/c1-13-31-44(10,51)36(47)25(4)33(46)23(2)20-43(9,53-12)38(26(5)34(27(6)39(49)56-31)57-32-21-42(8,52-11)37(48)28(7)55-32)59-40-35-30(19-24(3)54-40)45(41(50)58-35)22-29-17-15-14-16-18-29/h14-18,23-28,30-32,34-38,40,47-48,51H,13,19-22H2,1-12H3/t23-,24-,25+,26+,27-,28+,30+,31-,32+,34+,35-,36-,37+,38-,40+,42-,43-,44-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 836.03 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 70694025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).