prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C51H74O16 — CID 163071155

About prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 163071155) has the molecular formula C51H74O16 and a molecular weight of 943.14 g/mol. Its IUPAC name is prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 163071155
• Molecular Formula: C51H74O16
• Molecular Weight: 943.14 g/mol
• Exact Mass: 942.50
• IUPAC Name: prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: C=CCOC(=O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC(C)(C(=O)OCC=C)CCC6(C)CCC45C)C3(C)C)OC(C(=O)OCC=C)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C51H74O16/c1-11-22-61-41(58)37-33(54)32(53)36(57)43(65-37)67-39-35(56)34(55)38(42(59)62-23-12-2)66-44(39)64-31-15-16-49(8)30(46(31,4)5)14-17-51(10)40(49)29(52)25-27-28-26-48(7,45(60)63-24-13-3)19-18-47(28,6)20-21-50(27,51)9/h11-13,25,28,30-40,43-44,53-57H,1-3,14-24,26H2,4-10H3
• InChIKey: JNIXRKNLWVMHHM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 234.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.14
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 163071155) is prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is C=CCOC(=O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC(C)(C(=O)OCC=C)CCC6(C)CCC45C)C3(C)C)OC(C(=O)OCC=C)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is JNIXRKNLWVMHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74O16/c1-11-22-61-41(58)37-33(54)32(53)36(57)43(65-37)67-39-35(56)34(55)38(42(59)62-23-12-2)66-44(39)64-31-15-16-49(8)30(46(31,4)5)14-17-51(10)40(49)29(52)25-27-28-26-48(7,45(60)63-24-13-3)19-18-47(28,6)20-21-50(27,51)9/h11-13,25,28,30-40,43-44,53-57H,1-3,14-24,26H2,4-10H3.

What are the key properties of prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 943.14 g/mol, XLogP of 4.18, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 6-[2-[(4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-prop-2-enoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-6-prop-2-enoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 163071155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).