[17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

C47H73NO11S — CID 143626104

About [17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

[17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate (PubChem CID 143626104) has the molecular formula C47H73NO11S and a molecular weight of 860.16 g/mol. Its IUPAC name is [17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 143626104
• Molecular Formula: C47H73NO11S
• Molecular Weight: 860.16 g/mol
• Exact Mass: 859.49
• IUPAC Name: [17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(CC5CC(OC)C(SC6OC(C)C7NC7C6O)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C
• InChI: InChI=1S/C47H73NO11S/c1-11-23(2)43(51)59-37-21-34-33(47(52)17-15-32(24(3)49)46(37,47)8)13-12-28-18-29(14-16-45(28,34)7)58-38-22-35(53-9)31(25(4)56-38)19-30-20-36(54-10)42(27(6)55-30)60-44-41(50)40-39(48-40)26(5)57-44/h11-12,25-27,29-42,44,48,50,52H,13-22H2,1-10H3/b23-11+
• InChIKey: MZUDGUBTOCKHLA-FOKLQQMPSA-N
• XLogP: 6.04
• TPSA: 161.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.16
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate (CID 143626104) is [17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(CC5CC(OC)C(SC6OC(C)C7NC7C6O)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C.

What is the InChIKey of [17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

The InChIKey is MZUDGUBTOCKHLA-FOKLQQMPSA-N. The full InChI is InChI=1S/C47H73NO11S/c1-11-23(2)43(51)59-37-21-34-33(47(52)17-15-32(24(3)49)46(37,47)8)13-12-28-18-29(14-16-45(28,34)7)58-38-22-35(53-9)31(25(4)56-38)19-30-20-36(54-10)42(27(6)55-30)60-44-41(50)40-39(48-40)26(5)57-44/h11-12,25-27,29-42,44,48,50,52H,13-22H2,1-10H3/b23-11+.

What are the key properties of [17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

[17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate has a molecular weight of 860.16 g/mol, XLogP of 6.04, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [17-acetyl-14-hydroxy-3-[5-[[5-[(5-hydroxy-2-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl)sulfanyl]-4-methoxy-6-methyloxan-2-yl]methyl]-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 143626104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).