[17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate — IUPAC name, SMILES, InChIKey & properties

Name: [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate

[17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate (PubChem CID 85221433) has the molecular formula C61H98O24 and a molecular weight of 1215.43 g/mol. Its IUPAC name is [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate.

Molecular Properties

Compound Name	[17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
PubChem CID	85221433
Molecular Formula	C61H98O24
Molecular Weight	1215.43 g/mol
Exact Mass	1214.64
IUPAC Name	[17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
SMILES	COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)C=C(C)C(C)C)C3(C)C(O)(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(O)C(OC2CC(OC)C(OC3CC(OC)C(OC4OC(CO)C(O)C(O)C4O)C(C)O3)C(C)O2)C(C)O1
InChI	InChI=1S/C61H98O24/c1-28(2)29(3)20-44(65)81-43-26-42-57(9)16-15-36(21-35(57)14-17-60(42,70)61(71)19-18-59(69,34(8)63)58(43,61)10)79-46-23-38(72-11)53(31(5)76-46)83-45-22-37(64)52(30(4)75-45)82-47-24-39(73-12)54(32(6)77-47)84-48-25-40(74-13)55(33(7)78-48)85-56-51(68)50(67)49(66)41(27-62)80-56/h14,20,28,30-33,36-43,45-56,62,64,66-71H,15-19,21-27H2,1-13H3
InChIKey	AGATYIJEKCGSBG-UHFFFAOYSA-N
XLogP	2.29
TPSA	325.20 Å²
H-Bond Donors	8
H-Bond Acceptors	24
Rotatable Bonds	18
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.43
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate?

The IUPAC name of [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate (CID 85221433) is [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate.

What is the SMILES notation for [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate?

The canonical SMILES for [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate is COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)C=C(C)C(C)C)C3(C)C(O)(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(O)C(OC2CC(OC)C(OC3CC(OC)C(OC4OC(CO)C(O)C(O)C4O)C(C)O3)C(C)O2)C(C)O1.

What is the InChIKey of [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate?

The InChIKey is AGATYIJEKCGSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H98O24/c1-28(2)29(3)20-44(65)81-43-26-42-57(9)16-15-36(21-35(57)14-17-60(42,70)61(71)19-18-59(69,34(8)63)58(43,61)10)79-46-23-38(72-11)53(31(5)76-46)83-45-22-37(64)52(30(4)75-45)82-47-24-39(73-12)54(32(6)77-47)84-48-25-40(74-13)55(33(7)78-48)85-56-51(68)50(67)49(66)41(27-62)80-56/h14,20,28,30-33,36-43,45-56,62,64,66-71H,15-19,21-27H2,1-13H3.

What are the key properties of [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate?

Where does this data come from?

All data for [17-acetyl-8,14,17-trihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate is sourced from PubChem (CID 85221433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).