(3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid

C47H72O15 — CID 170988466

About (3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid

(3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid (PubChem CID 170988466) has the molecular formula C47H72O15 and a molecular weight of 877.08 g/mol. Its IUPAC name is (3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid
• PubChem CID: 170988466
• Molecular Formula: C47H72O15
• Molecular Weight: 877.08 g/mol
• Exact Mass: 876.49
• IUPAC Name: (3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid
• SMILES: C=C1CC[C@H]2[C@](C)(COC(=O)[C@@H](CC(=O)O)[C@@H](OC[C@H]3C(=C)CCC4[C@](C)(CO)CCC[C@@]43C)C(=O)OC)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)O)C(=O)OC(C)C
• InChI: InChI=1S/C47H72O15/c1-27(2)62-41(54)31(22-37(51)52)39(43(56)58-10)60-24-33-29(4)14-16-35-45(6,18-12-20-47(33,35)8)26-61-40(53)30(21-36(49)50)38(42(55)57-9)59-23-32-28(3)13-15-34-44(5,25-48)17-11-19-46(32,34)7/h27,30-35,38-39,48H,3-4,11-26H2,1-2,5-10H3,(H,49,50)(H,51,52)/t30-,31-,32-,33-,34?,35-,38+,39+,44-,45-,46+,47+/m0/s1
• InChIKey: VEHOBTQCNJUCSY-QXKGKWGMSA-N
• XLogP: 6.33
• TPSA: 218.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.08
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid?

The IUPAC name of (3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid (CID 170988466) is (3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid.

What is the SMILES notation for (3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid?

The canonical SMILES for (3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid is C=C1CC[C@H]2[C@](C)(COC(=O)[C@@H](CC(=O)O)[C@@H](OC[C@H]3C(=C)CCC4[C@](C)(CO)CCC[C@@]43C)C(=O)OC)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)O)C(=O)OC(C)C.

What is the InChIKey of (3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid?

The InChIKey is VEHOBTQCNJUCSY-QXKGKWGMSA-N. The full InChI is InChI=1S/C47H72O15/c1-27(2)62-41(54)31(22-37(51)52)39(43(56)58-10)60-24-33-29(4)14-16-35-45(6,18-12-20-47(33,35)8)26-61-40(53)30(21-36(49)50)38(42(55)57-9)59-23-32-28(3)13-15-34-44(5,25-48)17-11-19-46(32,34)7/h27,30-35,38-39,48H,3-4,11-26H2,1-2,5-10H3,(H,49,50)(H,51,52)/t30-,31-,32-,33-,34?,35-,38+,39+,44-,45-,46+,47+/m0/s1.

What are the key properties of (3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid?

(3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid has a molecular weight of 877.08 g/mol, XLogP of 6.33, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R,3S)-3-(carboxymethyl)-1-methoxy-1,4-dioxo-4-propan-2-yloxybutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 170988466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).