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

C22H33BrO5 — CID 11178583

IUPAC[(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)CC[C@]4(CO)C3CC[C@@]21C
InChIInChI=1S/C22H33BrO5/c1-3-18(27)28-20-16(23)10-15-19-14(5-6-21(15,20)2)22(11-24)7-4-13(25)8-12(22)9-17(19)26/h9,13-17,19-20,24-26H,3-8,10-11H2,1-2H3/t13-,14?,15?,16+,17?,19?,20-,21-,22+/m0/s1
InChIKeyYLJDTCAZPXMUJP-BEKJHCNASA-N
MW457.41 g/mol
LogP2.95
Rot. Bonds3

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

[(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 11178583) has the molecular formula C22H33BrO5 and a molecular weight of 457.41 g/mol. Its IUPAC name is [(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID11178583
Molecular FormulaC22H33BrO5
Molecular Weight457.41 g/mol
Exact Mass456.15
IUPAC Name[(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)CC[C@]4(CO)C3CC[C@@]21C
InChIInChI=1S/C22H33BrO5/c1-3-18(27)28-20-16(23)10-15-19-14(5-6-21(15,20)2)22(11-24)7-4-13(25)8-12(22)9-17(19)26/h9,13-17,19-20,24-26H,3-8,10-11H2,1-2H3/t13-,14?,15?,16+,17?,19?,20-,21-,22+/m0/s1
InChIKeyYLJDTCAZPXMUJP-BEKJHCNASA-N
XLogP2.95
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.95
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,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 11178583) is [(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)CC[C@]4(CO)C3CC[C@@]21C.
What is the InChIKey of [(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is YLJDTCAZPXMUJP-BEKJHCNASA-N. The full InChI is InChI=1S/C22H33BrO5/c1-3-18(27)28-20-16(23)10-15-19-14(5-6-21(15,20)2)22(11-24)7-4-13(25)8-12(22)9-17(19)26/h9,13-17,19-20,24-26H,3-8,10-11H2,1-2H3/t13-,14?,15?,16+,17?,19?,20-,21-,22+/m0/s1.
What are the key properties of [(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 457.41 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 11178583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).