(1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate

C34H45O15- — CID 171666196

About (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate

(1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate (PubChem CID 171666196) has the molecular formula C34H45O15- and a molecular weight of 693.72 g/mol. Its IUPAC name is (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate.

Molecular Properties

• Compound Name: (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate
• PubChem CID: 171666196
• Molecular Formula: C34H45O15-
• Molecular Weight: 693.72 g/mol
• Exact Mass: 693.28
• IUPAC Name: (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate
• SMILES: CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]34O[C@@H]4C(=O)[O-])[C@@]12C
• InChI: InChI=1S/C34H46O15/c1-15(36)45-21-12-22(38)48-30(2,3)19-11-20(37)33(6)18(32(19,21)5)7-9-31(4,34(33)27(49-34)28(42)43)26(16-8-10-44-14-16)47-29-25(41)24(40)23(39)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,39-41H,7,9,11-13H2,1-6H3,(H,42,43)/p-1/t17-,18-,19+,21+,23-,24+,25-,26+,27-,29+,31+,32-,33+,34-/m1/s1
• InChIKey: GIVMXHQLQAIYEX-ANSWNMHUSA-M
• XLogP: -0.30
• TPSA: 234.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.72
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate?

The IUPAC name of (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate (CID 171666196) is (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate.

What is the SMILES notation for (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate?

The canonical SMILES for (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate is CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]34O[C@@H]4C(=O)[O-])[C@@]12C.

What is the InChIKey of (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate?

The InChIKey is GIVMXHQLQAIYEX-ANSWNMHUSA-M. The full InChI is InChI=1S/C34H46O15/c1-15(36)45-21-12-22(38)48-30(2,3)19-11-20(37)33(6)18(32(19,21)5)7-9-31(4,34(33)27(49-34)28(42)43)26(16-8-10-44-14-16)47-29-25(41)24(40)23(39)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,39-41H,7,9,11-13H2,1-6H3,(H,42,43)/p-1/t17-,18-,19+,21+,23-,24+,25-,26+,27-,29+,31+,32-,33+,34-/m1/s1.

What are the key properties of (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate?

(1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate has a molecular weight of 693.72 g/mol, XLogP of -0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 171666196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).