(3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione

C81H126O15 — CID 158334518

About (3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione

(3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 158334518) has the molecular formula C81H126O15 and a molecular weight of 1339.88 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
• PubChem CID: 158334518
• Molecular Formula: C81H126O15
• Molecular Weight: 1339.88 g/mol
• Exact Mass: 1338.91
• IUPAC Name: (3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)Cc1ccccc1.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)Cc1ccccc1
• InChI: InChI=1S/C45H72O8.C36H54O7/c1-15-36-45(48,24-35-19-17-16-18-20-35)23-28(4)38(46)27(3)22-44(13,14)40(53-42-30(6)26(2)21-29(5)49-42)31(7)39(32(8)41(47)51-36)52-37-25-43(11,12)33(9)34(10)50-37;1-11-29-36(40,20-28-15-13-12-14-16-28)19-23(4)30(37)22(3)18-35(9,10)32(26(7)31(38)27(8)33(39)42-29)43-34-25(6)21(2)17-24(5)41-34/h16-20,23,26-27,29-34,36-37,39-40,42,48H,15,21-22,24-25H2,1-14H3;12-16,19,21-22,24-27,29,32,34,40H,11,17-18,20H2,1-10H3/b28-23+;23-19+/t26-,27+,29+,30+,31-,32+,33-,34-,36+,37?,39-,40+,42?,45+;21-,22+,24+,25+,26-,27+,29+,32+,34?,36+/m00/s1
• InChIKey: GQKKWDOMPCYOHK-CZTCDESLSA-N
• XLogP: 15.61
• TPSA: 199.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.88
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?

The IUPAC name of (3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 158334518) is (3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione.

What is the SMILES notation for (3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?

The canonical SMILES for (3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)Cc1ccccc1.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)Cc1ccccc1.

What is the InChIKey of (3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?

The InChIKey is GQKKWDOMPCYOHK-CZTCDESLSA-N. The full InChI is InChI=1S/C45H72O8.C36H54O7/c1-15-36-45(48,24-35-19-17-16-18-20-35)23-28(4)38(46)27(3)22-44(13,14)40(53-42-30(6)26(2)21-29(5)49-42)31(7)39(32(8)41(47)51-36)52-37-25-43(11,12)33(9)34(10)50-37;1-11-29-36(40,20-28-15-13-12-14-16-28)19-23(4)30(37)22(3)18-35(9,10)32(26(7)31(38)27(8)33(39)42-29)43-34-25(6)21(2)17-24(5)41-34/h16-20,23,26-27,29-34,36-37,39-40,42,48H,15,21-22,24-25H2,1-14H3;12-16,19,21-22,24-27,29,32,34,40H,11,17-18,20H2,1-10H3/b28-23+;23-19+/t26-,27+,29+,30+,31-,32+,33-,34-,36+,37?,39-,40+,42?,45+;21-,22+,24+,25+,26-,27+,29+,32+,34?,36+/m00/s1.

What are the key properties of (3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?

(3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 1339.88 g/mol, XLogP of 15.61, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione;(3R,5R,6R,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 158334518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).