[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

C28H37BrO7 — CID 5260006

IUPAC[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
SMILESCC(O)C1(O)CCC2(O)C3(O)CC=C4CC(OC(=O)c5ccc(Br)cc5)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C28H37BrO7/c1-16(30)26(33)12-13-28(35)25(26,3)22(31)15-21-24(2)10-9-20(14-18(24)8-11-27(21,28)34)36-23(32)17-4-6-19(29)7-5-17/h4-8,16,20-22,30-31,33-35H,9-15H2,1-3H3
InChIKeySGMHYNLSCKURMC-UHFFFAOYSA-N
MW565.50 g/mol
LogP3.25
Rot. Bonds3

About [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

[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 (PubChem CID 5260006) has the molecular formula C28H37BrO7 and a molecular weight of 565.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID5260006
Molecular FormulaC28H37BrO7
Molecular Weight565.50 g/mol
Exact Mass564.17
IUPAC Name[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
SMILESCC(O)C1(O)CCC2(O)C3(O)CC=C4CC(OC(=O)c5ccc(Br)cc5)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C28H37BrO7/c1-16(30)26(33)12-13-28(35)25(26,3)22(31)15-21-24(2)10-9-20(14-18(24)8-11-27(21,28)34)36-23(32)17-4-6-19(29)7-5-17/h4-8,16,20-22,30-31,33-35H,9-15H2,1-3H3
InChIKeySGMHYNLSCKURMC-UHFFFAOYSA-N
XLogP3.25
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.50
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
17-(1-hydroxyethyl)-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
CID 74338153
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 5-bromopyridine-2-carboxylate
CID 70683536
[(3S,10R,12R,13S,14R,17S)-17-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
CID 91885223
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
CID 70694012
(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]phenanthrene-8,12,14,17-tetrol
CID 102446077
(3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
CID 12000374
[(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
CID 11145125
(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
[(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
1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl 2-methylbut-2-enoate
CID 73006153

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(O)C1(O)CCC2(O)C3(O)CC=C4CC(OC(=O)c5ccc(Br)cc5)CCC4(C)C3CC(O)C12C.
What is the InChIKey of [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?
The InChIKey is SGMHYNLSCKURMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrO7/c1-16(30)26(33)12-13-28(35)25(26,3)22(31)15-21-24(2)10-9-20(14-18(24)8-11-27(21,28)34)36-23(32)17-4-6-19(29)7-5-17/h4-8,16,20-22,30-31,33-35H,9-15H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 565.50 g/mol, XLogP of 3.25, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 5260006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).