(2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid

C28H38N2O7 — CID 162885641

About (2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid

(2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid (PubChem CID 162885641) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is (2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid
• PubChem CID: 162885641
• Molecular Formula: C28H38N2O7
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.27
• IUPAC Name: (2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid
• SMILES: C[C@@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(N)=O)C(=O)O)C3=O
• InChI: InChI=1S/C28H38N2O7/c1-14-5-7-20-26(2,3)21(32)9-10-27(20,4)28(14)12-16-19(31)11-15-17(23(16)37-28)13-30(24(15)34)18(25(35)36)6-8-22(29)33/h11,14,18,20-21,31-32H,5-10,12-13H2,1-4H3,(H2,29,33)(H,35,36)/t14-,18+,20+,21+,27-,28+/m1/s1
• InChIKey: VGRPJNIVIGBNNK-RGSXCMRZSA-N
• XLogP: 2.97
• TPSA: 150.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid (CID 162885641) is (2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid is C[C@@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(N)=O)C(=O)O)C3=O.

What is the InChIKey of (2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid?

The InChIKey is VGRPJNIVIGBNNK-RGSXCMRZSA-N. The full InChI is InChI=1S/C28H38N2O7/c1-14-5-7-20-26(2,3)21(32)9-10-27(20,4)28(14)12-16-19(31)11-15-17(23(16)37-28)13-30(24(15)34)18(25(35)36)6-8-22(29)33/h11,14,18,20-21,31-32H,5-10,12-13H2,1-4H3,(H2,29,33)(H,35,36)/t14-,18+,20+,21+,27-,28+/m1/s1.

What are the key properties of (2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid?

(2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid has a molecular weight of 514.62 g/mol, XLogP of 2.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 162885641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).