[(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,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane

C44H70Br2O10 — CID 158003781

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;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane
SMILESC.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4C[C@@H](O)CC[C@]4(CO)C3CC[C@@]21C.CCC(=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.C21H33BrO5.CH4/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;1-11(24)27-19-16(22)9-15-18-14(4-5-20(15,19)2)21(10-23)6-3-13(25)7-12(21)8-17(18)26;/h9,13-17,19-20,24-26H,3-8,10-11H2,1-2H3;12-19,23,25-26H,3-10H2,1-2H3;1H4/t13-,14?,15?,16+,17?,19?,20-,21-,22+;12?,13-,14?,15?,16+,17?,18?,19-,20-,21+;/m00./s1
InChIKeyFEAUDYWQJJPBEY-HAYKMRKBSA-N
MW918.84 g/mol
LogP6.22
Rot. Bonds5

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,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane

[(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,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane (PubChem CID 158003781) has the molecular formula C44H70Br2O10 and a molecular weight of 918.84 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;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane.

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;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane
PubChem CID158003781
Molecular FormulaC44H70Br2O10
Molecular Weight918.84 g/mol
Exact Mass916.33
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;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane
SMILESC.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4C[C@@H](O)CC[C@]4(CO)C3CC[C@@]21C.CCC(=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.C21H33BrO5.CH4/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;1-11(24)27-19-16(22)9-15-18-14(4-5-20(15,19)2)21(10-23)6-3-13(25)7-12(21)8-17(18)26;/h9,13-17,19-20,24-26H,3-8,10-11H2,1-2H3;12-19,23,25-26H,3-10H2,1-2H3;1H4/t13-,14?,15?,16+,17?,19?,20-,21-,22+;12?,13-,14?,15?,16+,17?,18?,19-,20-,21+;/m00./s1
InChIKeyFEAUDYWQJJPBEY-HAYKMRKBSA-N
XLogP6.22
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.84
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane with MolForge

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Related Compounds

[(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
[(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
[(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 11441733
[(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 159712284
[(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate
CID 158069399
[(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane
CID 162245663
[(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate
CID 59748866
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70604765
(3S,7R,9S,10S,13R,17R)-10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 22832698
CID 142018343
CID 142018343
(3S,7R,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 12069908
[(1R,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate
CID 42619125

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;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane?
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;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane (CID 158003781) 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;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane.
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;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane?
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;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane is C.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4C[C@@H](O)CC[C@]4(CO)C3CC[C@@]21C.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;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane?
The InChIKey is FEAUDYWQJJPBEY-HAYKMRKBSA-N. The full InChI is InChI=1S/C22H33BrO5.C21H33BrO5.CH4/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;1-11(24)27-19-16(22)9-15-18-14(4-5-20(15,19)2)21(10-23)6-3-13(25)7-12(21)8-17(18)26;/h9,13-17,19-20,24-26H,3-8,10-11H2,1-2H3;12-19,23,25-26H,3-10H2,1-2H3;1H4/t13-,14?,15?,16+,17?,19?,20-,21-,22+;12?,13-,14?,15?,16+,17?,18?,19-,20-,21+;/m00./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,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane?
[(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,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane has a molecular weight of 918.84 g/mol, XLogP of 6.22, 5 rotatable bonds, 6 hydrogen bond donors, and 10 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;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane is sourced from PubChem (CID 158003781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).