[(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C21H31BrO5 — CID 158333234

IUPAC[(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21CO
InChIInChI=1S/C21H31BrO5/c1-11(24)27-19-16(22)9-15-18-14(4-6-21(15,19)10-23)20(2)5-3-13(25)7-12(20)8-17(18)26/h8,13-19,23,25-26H,3-7,9-10H2,1-2H3/t13-,14?,15?,16+,17?,18?,19-,20-,21+/m0/s1
InChIKeyCLNQYOGYORQEMB-RXSIEJDDSA-N
MW443.38 g/mol
LogP2.56
Rot. Bonds2

About [(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 158333234) has the molecular formula C21H31BrO5 and a molecular weight of 443.38 g/mol. Its IUPAC name is [(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID158333234
Molecular FormulaC21H31BrO5
Molecular Weight443.38 g/mol
Exact Mass442.14
IUPAC Name[(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21CO
InChIInChI=1S/C21H31BrO5/c1-11(24)27-19-16(22)9-15-18-14(4-6-21(15,19)10-23)20(2)5-3-13(25)7-12(20)8-17(18)26/h8,13-19,23,25-26H,3-7,9-10H2,1-2H3/t13-,14?,15?,16+,17?,18?,19-,20-,21+/m0/s1
InChIKeyCLNQYOGYORQEMB-RXSIEJDDSA-N
XLogP2.56
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 158333234) is [(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21CO.
What is the InChIKey of [(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is CLNQYOGYORQEMB-RXSIEJDDSA-N. The full InChI is InChI=1S/C21H31BrO5/c1-11(24)27-19-16(22)9-15-18-14(4-6-21(15,19)10-23)20(2)5-3-13(25)7-12(20)8-17(18)26/h8,13-19,23,25-26H,3-7,9-10H2,1-2H3/t13-,14?,15?,16+,17?,18?,19-,20-,21+/m0/s1.
What are the key properties of [(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 443.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 158333234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).