(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione)

C136H193N5O33S2 — CID 161004131

About (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione)

(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione) (PubChem CID 161004131) has the molecular formula C136H193N5O33S2 and a molecular weight of 2490.18 g/mol. Its IUPAC name is (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione).

Molecular Properties

• Compound Name: (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione)
• PubChem CID: 161004131
• Molecular Formula: C136H193N5O33S2
• Molecular Weight: 2490.18 g/mol
• Exact Mass: 2488.30
• IUPAC Name: (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione)
• SMILES: C/C(=C\c1coc(C)n1)[C@@H]1CC2OC2(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.C/C(=C\c1coc(C)n1)[C@@H]1CC2OC2(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.C/C(=C\c1csc(C)n1)[C@@H]1CC2OC2(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.C/C(=C\c1csc(C)n1)[C@@H]1CC2OC2(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.Cc1nc2cc([C@@H]3CC4OC4(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2o1
• InChI: InChI=1S/C28H37NO7.2C27H39NO7.2C27H39NO6S/c1-15-8-7-11-28(6)23(36-28)13-21(18-9-10-20-19(12-18)29-17(3)34-20)35-24(31)14-22(30)27(4,5)26(33)16(2)25(15)32;2*1-15-9-8-10-27(7)22(35-27)12-20(16(2)11-19-14-33-18(4)28-19)34-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31;2*1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h7-10,12,15-16,21-23,25,30,32H,11,13-14H2,1-6H3;4*8-9,11,14-15,17,20-22,24,29,31H,10,12-13H2,1-7H3/b8-7+;4*9-8+,16-11+/t15-,16+,21-,22-,23?,25-,28?;4*15-,17+,20-,21-,22?,24-,27?/m00000/s1
• InChIKey: TWGXZVJROICUPW-VMAGWQNXSA-N
• XLogP: 20.28
• TPSA: 585.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 9
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2490.18
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione)?

The IUPAC name of (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione) (CID 161004131) is (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione).

What is the SMILES notation for (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione)?

The canonical SMILES for (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione) is C/C(=C\c1coc(C)n1)[C@@H]1CC2OC2(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.C/C(=C\c1coc(C)n1)[C@@H]1CC2OC2(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.C/C(=C\c1csc(C)n1)[C@@H]1CC2OC2(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.C/C(=C\c1csc(C)n1)[C@@H]1CC2OC2(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.Cc1nc2cc([C@@H]3CC4OC4(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2o1.

What is the InChIKey of (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione)?

The InChIKey is TWGXZVJROICUPW-VMAGWQNXSA-N. The full InChI is InChI=1S/C28H37NO7.2C27H39NO7.2C27H39NO6S/c1-15-8-7-11-28(6)23(36-28)13-21(18-9-10-20-19(12-18)29-17(3)34-20)35-24(31)14-22(30)27(4,5)26(33)16(2)25(15)32;2*1-15-9-8-10-27(7)22(35-27)12-20(16(2)11-19-14-33-18(4)28-19)34-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31;2*1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h7-10,12,15-16,21-23,25,30,32H,11,13-14H2,1-6H3;4*8-9,11,14-15,17,20-22,24,29,31H,10,12-13H2,1-7H3/b8-7+;4*9-8+,16-11+/t15-,16+,21-,22-,23?,25-,28?;4*15-,17+,20-,21-,22?,24-,27?/m00000/s1.

What are the key properties of (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione)?

(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione) has a molecular weight of 2490.18 g/mol, XLogP of 20.28, 9 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione) is sourced from PubChem (CID 161004131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).