[6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate

C45H66O12 — CID 163023206

About [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate

[6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate (PubChem CID 163023206) has the molecular formula C45H66O12 and a molecular weight of 799.01 g/mol. Its IUPAC name is [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate
• PubChem CID: 163023206
• Molecular Formula: C45H66O12
• Molecular Weight: 799.01 g/mol
• Exact Mass: 798.46
• IUPAC Name: [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate
• SMILES: CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(COC(=O)C=Cc6ccccc6)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC12C
• InChI: InChI=1S/C45H66O12/c1-40(2,53)19-18-32(47)45(8,54)37-28(46)23-44(7)31-16-15-26-27(42(31,5)20-21-43(37,44)6)22-29(38(52)41(26,3)4)56-39-36(51)35(50)34(49)30(57-39)24-55-33(48)17-14-25-12-10-9-11-13-25/h9-15,17,27-31,34-39,46,49-54H,16,18-24H2,1-8H3
• InChIKey: MTILJNXOAHQLMO-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.01
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate?

The IUPAC name of [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate (CID 163023206) is [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate.

What is the SMILES notation for [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate?

The canonical SMILES for [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate is CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(COC(=O)C=Cc6ccccc6)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC12C.

What is the InChIKey of [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate?

The InChIKey is MTILJNXOAHQLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66O12/c1-40(2,53)19-18-32(47)45(8,54)37-28(46)23-44(7)31-16-15-26-27(42(31,5)20-21-43(37,44)6)22-29(38(52)41(26,3)4)56-39-36(51)35(50)34(49)30(57-39)24-55-33(48)17-14-25-12-10-9-11-13-25/h9-15,17,27-31,34-39,46,49-54H,16,18-24H2,1-8H3.

What are the key properties of [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate?

[6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate has a molecular weight of 799.01 g/mol, XLogP of 3.85, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 163023206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).