Branimycin C

C24H36O9 — CID 137638243

IUPAC(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-15-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
SMILESC[C@@H]1/C=C(/[C@]23[C@H](C=C[C@@H]4[C@H]2[C@@H]([C@H]([C@H]([C@@H]4O3)O)COC)O)[C@H](C(=O)O[C@@H]1[C@@H](CO)O)COC)\C
InChIInChI=1S/C24H36O9/c1-11-7-12(2)24-16(14(9-30-3)23(29)32-21(11)17(26)8-25)6-5-13-18(24)19(27)15(10-31-4)20(28)22(13)33-24/h5-7,11,13-22,25-28H,8-10H2,1-4H3/b12-7+/t11-,13-,14-,15-,16-,17-,18+,19-,20-,21+,22-,24+/m1/s1
InChIKeyQXNYWMIZBZITLF-YVOJUGOUSA-N
MW468.50 g/mol
LogP-1.20
Rot. Bonds6

About Branimycin C

Branimycin C (PubChem CID 137638243) has the molecular formula C24H36O9 and a molecular weight of 468.50 g/mol. Its IUPAC name is (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-15-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one.

Molecular Properties

Compound NameBranimycin C
PubChem CID137638243
Molecular FormulaC24H36O9
Molecular Weight468.50 g/mol
Exact Mass468.24
IUPAC Name(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-15-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
SMILESC[C@@H]1/C=C(/[C@]23[C@H](C=C[C@@H]4[C@H]2[C@@H]([C@H]([C@H]([C@@H]4O3)O)COC)O)[C@H](C(=O)O[C@@H]1[C@@H](CO)O)COC)\C
InChIInChI=1S/C24H36O9/c1-11-7-12(2)24-16(14(9-30-3)23(29)32-21(11)17(26)8-25)6-5-13-18(24)19(27)15(10-31-4)20(28)22(13)33-24/h5-7,11,13-22,25-28H,8-10H2,1-4H3/b12-7+/t11-,13-,14-,15-,16-,17-,18+,19-,20-,21+,22-,24+/m1/s1
InChIKeyQXNYWMIZBZITLF-YVOJUGOUSA-N
XLogP-1.20
TPSA135.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity797

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4R,10S,13S,14R)-13-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione
CID 46881201
Juncin K
CID 10941544
Junceellolide K
CID 11706144
11alpha,20alpha-Epoxyjunceellolide
CID 16053821
[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,12-diacetyloxy-3,10-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
CID 16054523
11alpha,20alpha-Epoxy-4-deacetyljunceellolide D
CID 16057214
[(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17S)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate
CID 17760064
Frajunolide E
CID 25058071
Frajunolide J
CID 25058076
Gemmacolide M
CID 56673114
Junceellolide F
CID 10791752
Junceellolide G
CID 21775887

Frequently Asked Questions

What is the IUPAC name of Branimycin C?
The IUPAC name of Branimycin C (CID 137638243) is (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-15-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one.
What is the SMILES notation for Branimycin C?
The canonical SMILES for Branimycin C is C[C@@H]1/C=C(/[C@]23[C@H](C=C[C@@H]4[C@H]2[C@@H]([C@H]([C@H]([C@@H]4O3)O)COC)O)[C@H](C(=O)O[C@@H]1[C@@H](CO)O)COC)\C.
What is the InChIKey of Branimycin C?
The InChIKey is QXNYWMIZBZITLF-YVOJUGOUSA-N. The full InChI is InChI=1S/C24H36O9/c1-11-7-12(2)24-16(14(9-30-3)23(29)32-21(11)17(26)8-25)6-5-13-18(24)19(27)15(10-31-4)20(28)22(13)33-24/h5-7,11,13-22,25-28H,8-10H2,1-4H3/b12-7+/t11-,13-,14-,15-,16-,17-,18+,19-,20-,21+,22-,24+/m1/s1.
What are the key properties of Branimycin C?
Branimycin C has a molecular weight of 468.50 g/mol, XLogP of -1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Branimycin C is sourced from PubChem (CID 137638243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).