2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

C34H52O12 — CID 146771938

About 2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (PubChem CID 146771938) has the molecular formula C34H52O12 and a molecular weight of 652.78 g/mol. Its IUPAC name is 2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• PubChem CID: 146771938
• Molecular Formula: C34H52O12
• Molecular Weight: 652.78 g/mol
• Exact Mass: 652.35
• IUPAC Name: 2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• SMILES: CC1=C(CO)C(=O)OC([C@H](C)C2CCC3C4C5OC5C5(O)C[C@@H](OC6OC(CO)C(O)C(O)C6O)C[C@H](O)[C@]5(C)C4CC[C@@]32C)C1
• InChI: InChI=1S/C34H52O12/c1-14-9-21(44-30(41)17(14)12-35)15(2)18-5-6-19-24-20(7-8-32(18,19)3)33(4)23(37)10-16(11-34(33,42)29-28(24)46-29)43-31-27(40)26(39)25(38)22(13-36)45-31/h15-16,18-29,31,35-40,42H,5-13H2,1-4H3/t15-,16+,18?,19?,20?,21?,22?,23+,24?,25?,26?,27?,28?,29?,31?,32-,33+,34?/m1/s1
• InChIKey: RRWWSMHWDKRGQC-PSIRMFEUSA-N
• XLogP: 0.16
• TPSA: 198.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.78
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?

The IUPAC name of 2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (CID 146771938) is 2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.

What is the SMILES notation for 2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?

The canonical SMILES for 2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one is CC1=C(CO)C(=O)OC([C@H](C)C2CCC3C4C5OC5C5(O)C[C@@H](OC6OC(CO)C(O)C(O)C6O)C[C@H](O)[C@]5(C)C4CC[C@@]32C)C1.

What is the InChIKey of 2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?

The InChIKey is RRWWSMHWDKRGQC-PSIRMFEUSA-N. The full InChI is InChI=1S/C34H52O12/c1-14-9-21(44-30(41)17(14)12-35)15(2)18-5-6-19-24-20(7-8-32(18,19)3)33(4)23(37)10-16(11-34(33,42)29-28(24)46-29)43-31-27(40)26(39)25(38)22(13-36)45-31/h15-16,18-29,31,35-40,42H,5-13H2,1-4H3/t15-,16+,18?,19?,20?,21?,22?,23+,24?,25?,26?,27?,28?,29?,31?,32-,33+,34?/m1/s1.

What are the key properties of 2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?

2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 652.78 g/mol, XLogP of 0.16, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 146771938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).