[3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate

C26H40O7 — CID 162999380

IUPAC[3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)O)C12C
InChIInChI=1S/C26H40O7/c1-6-15(2)21(29)33-20-14-19-22(4)9-8-18(28)13-17(22)7-10-25(19,31)26(32)12-11-24(30,16(3)27)23(20,26)5/h6-7,16,18-20,27-28,30-32H,8-14H2,1-5H3
InChIKeyLXXJVCCIUJYECX-UHFFFAOYSA-N
MW464.60 g/mol
LogP2.14
Rot. Bonds3

About [3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate

[3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate (PubChem CID 162999380) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is [3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
PubChem CID162999380
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name[3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)O)C12C
InChIInChI=1S/C26H40O7/c1-6-15(2)21(29)33-20-14-19-22(4)9-8-18(28)13-17(22)7-10-25(19,31)26(32)12-11-24(30,16(3)27)23(20,26)5/h6-7,16,18-20,27-28,30-32H,8-14H2,1-5H3
InChIKeyLXXJVCCIUJYECX-UHFFFAOYSA-N
XLogP2.14
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate
CID 163070856
[17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate
CID 162946258
[(8S,9R,10R,13R,14S,17R)-3,8,14,17-tetrahydroxy-10,13-dimethyl-17-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 102595330
[(3S,8S,9R,10R,13R,14R,17S)-17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 10007849
[8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162991717
[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
CID 71594233
[(3R,8R,9R,10R,12R,13S,14S,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
CID 163002473
[(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
CID 162851668
(3S,8S,9R,10R,11S,12S,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,11,12,14,17-hexol
CID 162940540
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
CID 162916623
[8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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] 2-methylbut-2-enoate
CID 85271622
[8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate
CID 5260006

Frequently Asked Questions

What is the IUPAC name of [3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?
The IUPAC name of [3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate (CID 162999380) is [3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?
The canonical SMILES for [3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)O)C12C.
What is the InChIKey of [3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?
The InChIKey is LXXJVCCIUJYECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O7/c1-6-15(2)21(29)33-20-14-19-22(4)9-8-18(28)13-17(22)7-10-25(19,31)26(32)12-11-24(30,16(3)27)23(20,26)5/h6-7,16,18-20,27-28,30-32H,8-14H2,1-5H3.
What are the key properties of [3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?
[3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate has a molecular weight of 464.60 g/mol, XLogP of 2.14, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162999380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).