[17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate — IUPAC name, SMILES, InChIKey & properties

Name: [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate

[17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 162936344) has the molecular formula C54H86O23 and a molecular weight of 1103.26 g/mol. Its IUPAC name is [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

Compound Name	[17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
PubChem CID	162936344
Molecular Formula	C54H86O23
Molecular Weight	1103.26 g/mol
Exact Mass	1102.56
IUPAC Name	[17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
SMILES	COC1CC(OC2C(O)CC(OC3C(O)CC(OC4C(O)CC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(C)=O)C6(C)C(C(C)=O)CCC76O)C5)OC4C)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O
InChI	InChI=1S/C54H86O23/c1-23(56)31-12-15-54(65)52(31,8)38(71-28(6)57)21-37-51(7)13-11-30(16-29(51)10-14-53(37,54)64)72-39-17-32(58)46(24(2)67-39)74-40-18-33(59)47(25(3)68-40)75-41-19-34(60)48(26(4)69-41)76-42-20-35(66-9)49(27(5)70-42)77-50-45(63)44(62)43(61)36(22-55)73-50/h10,24-27,30-50,55,58-65H,11-22H2,1-9H3
InChIKey	VYZHHNYPPFYGFZ-UHFFFAOYSA-N
XLogP	0.29
TPSA	326.97 Å²
H-Bond Donors	9
H-Bond Acceptors	23
Rotatable Bonds	14
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.26
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The IUPAC name of [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (CID 162936344) is [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

What is the SMILES notation for [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The canonical SMILES for [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is COC1CC(OC2C(O)CC(OC3C(O)CC(OC4C(O)CC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(C)=O)C6(C)C(C(C)=O)CCC76O)C5)OC4C)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The InChIKey is VYZHHNYPPFYGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86O23/c1-23(56)31-12-15-54(65)52(31,8)38(71-28(6)57)21-37-51(7)13-11-30(16-29(51)10-14-53(37,54)64)72-39-17-32(58)46(24(2)67-39)74-40-18-33(59)47(25(3)68-40)75-41-19-34(60)48(26(4)69-41)76-42-20-35(66-9)49(27(5)70-42)77-50-45(63)44(62)43(61)36(22-55)73-50/h10,24-27,30-50,55,58-65H,11-22H2,1-9H3.

What are the key properties of [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

Where does this data come from?

All data for [17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 162936344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).