[(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate

C45H70O14 — CID 177449298

About [(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate

[(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate (PubChem CID 177449298) has the molecular formula C45H70O14 and a molecular weight of 835.04 g/mol. Its IUPAC name is [(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 177449298
• Molecular Formula: C45H70O14
• Molecular Weight: 835.04 g/mol
• Exact Mass: 834.48
• IUPAC Name: [(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/C)[C@]2(C)[C@@H](C(C)=O)CC[C@]2(O)[C@]2(O)CCC3C[C@@H]([C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@]3(C)[C@@H]12
• InChI: InChI=1S/C45H70O14/c1-12-22(3)39(49)57-36-37-42(8)17-14-27(30-21-31(53-10)34(26(7)55-30)58-41-33(48)35(54-11)32(47)25(6)56-41)20-28(42)15-18-44(37,51)45(52)19-16-29(24(5)46)43(45,9)38(36)59-40(50)23(4)13-2/h12-13,25-38,41,47-48,51-52H,14-21H2,1-11H3/b22-12+,23-13+/t25-,26-,27+,28?,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+,45-/m1/s1
• InChIKey: ZJOIXAAIRHWDPC-JYGMYDSNSA-N
• XLogP: 4.12
• TPSA: 196.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.04
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate (CID 177449298) is [(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/C)[C@]2(C)[C@@H](C(C)=O)CC[C@]2(O)[C@]2(O)CCC3C[C@@H]([C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@]3(C)[C@@H]12.

What is the InChIKey of [(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate?

The InChIKey is ZJOIXAAIRHWDPC-JYGMYDSNSA-N. The full InChI is InChI=1S/C45H70O14/c1-12-22(3)39(49)57-36-37-42(8)17-14-27(30-21-31(53-10)34(26(7)55-30)58-41-33(48)35(54-11)32(47)25(6)56-41)20-28(42)15-18-44(37,51)45(52)19-16-29(24(5)46)43(45,9)38(36)59-40(50)23(4)13-2/h12-13,25-38,41,47-48,51-52H,14-21H2,1-11H3/b22-12+,23-13+/t25-,26-,27+,28?,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+,45-/m1/s1.

What are the key properties of [(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate?

[(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate has a molecular weight of 835.04 g/mol, XLogP of 4.12, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 177449298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).