methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate

C35H48O12 — CID 11296777

About methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate

methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate (PubChem CID 11296777) has the molecular formula C35H48O12 and a molecular weight of 660.76 g/mol. Its IUPAC name is methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
• PubChem CID: 11296777
• Molecular Formula: C35H48O12
• Molecular Weight: 660.76 g/mol
• Exact Mass: 660.31
• IUPAC Name: methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
• SMILES: COC(=O)[C@]1(C)[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3C(=O)C[C@@H](c4ccoc4)[C@]3(C)[C@@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]12
• InChI: InChI=1S/C35H48O12/c1-16(2)30(41)47-29-26(46-18(4)37)28-34(7)22(33(6,31(42)43-9)24(40)14-25(34)45-17(3)36)13-23(39)35(28,8)27-21(38)12-20(32(27,29)5)19-10-11-44-15-19/h10-11,15-16,20,22-29,39-40H,12-14H2,1-9H3/t20-,22-,23+,24+,25-,26+,27?,28+,29-,32-,33-,34+,35-/m0/s1
• InChIKey: CWTDSZFZZNGELD-WRYGIFMSSA-N
• XLogP: 3.36
• TPSA: 175.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.76
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?

The IUPAC name of methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate (CID 11296777) is methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate.

What is the SMILES notation for methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?

The canonical SMILES for methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate is COC(=O)[C@]1(C)[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3C(=O)C[C@@H](c4ccoc4)[C@]3(C)[C@@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]12.

What is the InChIKey of methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?

The InChIKey is CWTDSZFZZNGELD-WRYGIFMSSA-N. The full InChI is InChI=1S/C35H48O12/c1-16(2)30(41)47-29-26(46-18(4)37)28-34(7)22(33(6,31(42)43-9)24(40)14-25(34)45-17(3)36)13-23(39)35(28,8)27-21(38)12-20(32(27,29)5)19-10-11-44-15-19/h10-11,15-16,20,22-29,39-40H,12-14H2,1-9H3/t20-,22-,23+,24+,25-,26+,27?,28+,29-,32-,33-,34+,35-/m0/s1.

What are the key properties of methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?

methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate has a molecular weight of 660.76 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate is sourced from PubChem (CID 11296777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).