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

C35H48O14 — CID 162947028

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

(1R,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid (PubChem CID 162947028) has the molecular formula C35H48O14 and a molecular weight of 692.76 g/mol. Its IUPAC name is (1R,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid
• PubChem CID: 162947028
• Molecular Formula: C35H48O14
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.30
• IUPAC Name: (1R,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid
• SMILES: C=C1C[C@@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@@](C)([C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(=O)O)[C@]3(C)C(=O)C[C@H]2C(C)(C)O1
• InChI: InChI=1S/C35H48O14/c1-16-12-23(45-17(2)37)33(6)20-8-10-32(5,27(18-9-11-44-15-18)47-30-26(41)25(40)24(39)19(14-36)46-30)35(28(49-35)29(42)43)34(20,7)22(38)13-21(33)31(3,4)48-16/h9,11,15,19-21,23-28,30,36,39-41H,1,8,10,12-14H2,2-7H3,(H,42,43)/t19-,20+,21-,23+,24-,25+,26-,27-,28+,30+,32-,33+,34-,35+/m0/s1
• InChIKey: BLPCUKSKBGQHRL-ZMLOIGKTSA-N
• XLogP: 2.02
• TPSA: 214.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid (CID 162947028) is (1R,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid.

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

The canonical SMILES for (1R,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid is C=C1C[C@@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@@](C)([C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(=O)O)[C@]3(C)C(=O)C[C@H]2C(C)(C)O1.

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

The InChIKey is BLPCUKSKBGQHRL-ZMLOIGKTSA-N. The full InChI is InChI=1S/C35H48O14/c1-16-12-23(45-17(2)37)33(6)20-8-10-32(5,27(18-9-11-44-15-18)47-30-26(41)25(40)24(39)19(14-36)46-30)35(28(49-35)29(42)43)34(20,7)22(38)13-21(33)31(3,4)48-16/h9,11,15,19-21,23-28,30,36,39-41H,1,8,10,12-14H2,2-7H3,(H,42,43)/t19-,20+,21-,23+,24-,25+,26-,27-,28+,30+,32-,33+,34-,35+/m0/s1.

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

(1R,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid has a molecular weight of 692.76 g/mol, XLogP of 2.02, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2'S,5aR,7aR,8R,9S,11aR,11bR)-1-acetyloxy-9-[(S)-furan-3-yl-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid is sourced from PubChem (CID 162947028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).