(4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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

C67H100O22 — CID 163127007

About (4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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

(4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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 163127007) has the molecular formula C67H100O22 and a molecular weight of 1257.51 g/mol. Its IUPAC name is (4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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: (4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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: 163127007
• Molecular Formula: C67H100O22
• Molecular Weight: 1257.51 g/mol
• Exact Mass: 1256.67
• IUPAC Name: (4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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(CC(=O)O)[C@@H](OC[C@H]3C(=C)CC[C@H]4[C@](C)(COC(=O)C(CC(=O)O)[C@@H](OC[C@H]5C(=C)CC[C@H]6[C@](C)(CO)CCC[C@]56C)C(=O)OC)CCC[C@]34C)C(=O)OC)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)OC)C(CC(=O)OC)C(=O)O
• InChI: InChI=1S/C67H100O22/c1-38-17-20-47-62(4,35-68)23-14-26-65(47,7)44(38)33-86-54(60(79)83-12)42(29-50(69)70)57(76)89-37-64(6)25-16-28-67(9)46(40(3)19-22-49(64)67)34-87-55(61(80)84-13)43(30-51(71)72)58(77)88-36-63(5)24-15-27-66(8)45(39(2)18-21-48(63)66)32-85-53(59(78)82-11)41(56(74)75)31-52(73)81-10/h41-49,53-55,68H,1-3,14-37H2,4-13H3,(H,69,70)(H,71,72)(H,74,75)/t41?,42?,43?,44-,45-,46-,47-,48-,49-,53+,54+,55+,62-,63-,64-,65+,66+,67+/m0/s1
• InChIKey: DRQRWIRTQLEHLQ-LNPMTKBGSA-N
• XLogP: 8.52
• TPSA: 317.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.51
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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 (4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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 (4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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 163127007) is (4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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 (4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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 (4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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(CC(=O)O)[C@@H](OC[C@H]3C(=C)CC[C@H]4[C@](C)(COC(=O)C(CC(=O)O)[C@@H](OC[C@H]5C(=C)CC[C@H]6[C@](C)(CO)CCC[C@]56C)C(=O)OC)CCC[C@]34C)C(=O)OC)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)OC)C(CC(=O)OC)C(=O)O.

What is the InChIKey of (4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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 DRQRWIRTQLEHLQ-LNPMTKBGSA-N. The full InChI is InChI=1S/C67H100O22/c1-38-17-20-47-62(4,35-68)23-14-26-65(47,7)44(38)33-86-54(60(79)83-12)42(29-50(69)70)57(76)89-37-64(6)25-16-28-67(9)46(40(3)19-22-49(64)67)34-87-55(61(80)84-13)43(30-51(71)72)58(77)88-36-63(5)24-15-27-66(8)45(39(2)18-21-48(63)66)32-85-53(59(78)82-11)41(56(74)75)31-52(73)81-10/h41-49,53-55,68H,1-3,14-37H2,4-13H3,(H,69,70)(H,71,72)(H,74,75)/t41?,42?,43?,44-,45-,46-,47-,48-,49-,53+,54+,55+,62-,63-,64-,65+,66+,67+/m0/s1.

What are the key properties of (4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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?

(4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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 1257.51 g/mol, XLogP of 8.52, 29 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[[(1R,4aS,5S,8aR)-5-[[(2R)-4-[[(1R,4aS,5S,8aR)-5-[[(2R)-3-carboxy-1,5-dimethoxy-1,5-dioxopentan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-(carboxymethyl)-1-methoxy-1,4-dioxobutan-2-yl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[(1S,4aR,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 163127007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).