[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate

C42H72O22 — CID 131991854

About [1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate

[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate (PubChem CID 131991854) has the molecular formula C42H72O22 and a molecular weight of 929.02 g/mol. Its IUPAC name is [1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate.

Molecular Properties

• Compound Name: [1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate
• PubChem CID: 131991854
• Molecular Formula: C42H72O22
• Molecular Weight: 929.02 g/mol
• Exact Mass: 928.45
• IUPAC Name: [1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate
• SMILES: C=C1CC2CCC3[C@](C)(C(=O)OC(OC(CO)C(C)O)C(O)O)CCC[C@@]3(C)[C@@H]2CCC1OC(OC(CO)C(C)O)C(OC1OCC(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C42H72O22/c1-18-13-21-7-10-28-41(4,11-6-12-42(28,5)40(56)64-37(34(54)55)59-25(14-43)19(2)46)22(21)8-9-24(18)58-38(60-26(15-44)20(3)47)39(62-35-32(52)29(49)23(48)17-57-35)63-36-33(53)31(51)30(50)27(16-45)61-36/h19-39,43-55H,1,6-17H2,2-5H3/t19?,20?,21?,22-,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,35?,36?,37?,38?,39?,41+,42-/m1/s1
• InChIKey: TXZTUMXNSOESDV-QIBCHOSRSA-N
• XLogP: -3.43
• TPSA: 353.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.02
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate?

The IUPAC name of [1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate (CID 131991854) is [1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate.

What is the SMILES notation for [1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate?

The canonical SMILES for [1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate is C=C1CC2CCC3[C@](C)(C(=O)OC(OC(CO)C(C)O)C(O)O)CCC[C@@]3(C)[C@@H]2CCC1OC(OC(CO)C(C)O)C(OC1OCC(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate?

The InChIKey is TXZTUMXNSOESDV-QIBCHOSRSA-N. The full InChI is InChI=1S/C42H72O22/c1-18-13-21-7-10-28-41(4,11-6-12-42(28,5)40(56)64-37(34(54)55)59-25(14-43)19(2)46)22(21)8-9-24(18)58-38(60-26(15-44)20(3)47)39(62-35-32(52)29(49)23(48)17-57-35)63-36-33(53)31(51)30(50)27(16-45)61-36/h19-39,43-55H,1,6-17H2,2-5H3/t19?,20?,21?,22-,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,35?,36?,37?,38?,39?,41+,42-/m1/s1.

What are the key properties of [1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate?

[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate has a molecular weight of 929.02 g/mol, XLogP of -3.43, 19 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate is sourced from PubChem (CID 131991854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).