[(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate

C37H61NO10 — CID 147879171

About [(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate

[(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 147879171) has the molecular formula C37H61NO10 and a molecular weight of 679.89 g/mol. Its IUPAC name is [(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate
• PubChem CID: 147879171
• Molecular Formula: C37H61NO10
• Molecular Weight: 679.89 g/mol
• Exact Mass: 679.43
• IUPAC Name: [(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate
• SMILES: CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(N)[C@H](CC[C@@H]3C4(CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)C3(C)C)CC4)CCC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C37H61NO10/c1-19-17-23(31(34(5,6)44)46-20(2)39)47-29-26(19)35(7)13-8-9-21(37(35,38)30(29)43)10-11-24-33(3,4)25(12-14-36(24)15-16-36)48-32-28(42)27(41)22(40)18-45-32/h19,21-29,31-32,40-42,44H,8-18,38H2,1-7H3/t19-,21+,22+,23-,24+,25+,26+,27+,28-,29+,31+,32+,35-,37+/m1/s1
• InChIKey: IACKTAZXWDWDOG-OJEGRDDZSA-N
• XLogP: 3.01
• TPSA: 178.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.89
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate?

The IUPAC name of [(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate (CID 147879171) is [(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate.

What is the SMILES notation for [(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate?

The canonical SMILES for [(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(N)[C@H](CC[C@@H]3C4(CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)C3(C)C)CC4)CCC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate?

The InChIKey is IACKTAZXWDWDOG-OJEGRDDZSA-N. The full InChI is InChI=1S/C37H61NO10/c1-19-17-23(31(34(5,6)44)46-20(2)39)47-29-26(19)35(7)13-8-9-21(37(35,38)30(29)43)10-11-24-33(3,4)25(12-14-36(24)15-16-36)48-32-28(42)27(41)22(40)18-45-32/h19,21-29,31-32,40-42,44H,8-18,38H2,1-7H3/t19-,21+,22+,23-,24+,25+,26+,27+,28-,29+,31+,32+,35-,37+/m1/s1.

What are the key properties of [(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate?

[(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 679.89 g/mol, XLogP of 3.01, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(2R,4R,4aR,4bR,8S,8aR,9aS)-8a-amino-8-[2-[(6S,8R)-7,7-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2.5]octan-8-yl]ethyl]-4,4b-dimethyl-9-oxo-3,4,4a,5,6,7,8,9a-octahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 147879171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).