ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate

C38H56O12 — CID 10372590

About ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate

ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate (PubChem CID 10372590) has the molecular formula C38H56O12 and a molecular weight of 704.85 g/mol. Its IUPAC name is ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate
• PubChem CID: 10372590
• Molecular Formula: C38H56O12
• Molecular Weight: 704.85 g/mol
• Exact Mass: 704.38
• IUPAC Name: ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C38H56O12/c1-8-44-32(43)14-11-25-10-13-29-28-12-9-26-19-27(15-17-38(26,7)30(28)16-18-37(25,29)6)49-36-35(48-24(5)42)34(47-23(4)41)33(46-22(3)40)31(50-36)20-45-21(2)39/h11,14,25-31,33-36H,8-10,12-13,15-20H2,1-7H3/b14-11+/t25-,26-,27+,28+,29+,30+,31-,33-,34+,35-,36-,37-,38+/m1/s1
• InChIKey: RIPYDZOIXQQZKT-NHYATGGXSA-N
• XLogP: 5.23
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.85
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate (CID 10372590) is ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate?

The InChIKey is RIPYDZOIXQQZKT-NHYATGGXSA-N. The full InChI is InChI=1S/C38H56O12/c1-8-44-32(43)14-11-25-10-13-29-28-12-9-26-19-27(15-17-38(26,7)30(28)16-18-37(25,29)6)49-36-35(48-24(5)42)34(47-23(4)41)33(46-22(3)40)31(50-36)20-45-21(2)39/h11,14,25-31,33-36H,8-10,12-13,15-20H2,1-7H3/b14-11+/t25-,26-,27+,28+,29+,30+,31-,33-,34+,35-,36-,37-,38+/m1/s1.

What are the key properties of ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate?

ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate has a molecular weight of 704.85 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate is sourced from PubChem (CID 10372590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).