(3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone

C26H39BrN8O10 — CID 162995209

IUPAC(3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone
SMILESC[C@@H]1NC(=O)[C@H]2[C@H](O)[C@H](O)C=NN2C(=O)COC(=O)[C@](C)(CO)NC(=O)[C@H]2CCC(C)(C)NN2C(=O)[C@H]2C[C@H](Br)CNN2C1=O
InChIInChI=1S/C26H39BrN8O10/c1-12-22(42)33-15(7-13(27)8-28-33)23(43)34-14(5-6-25(2,3)32-34)20(40)31-26(4,11-36)24(44)45-10-17(38)35-18(21(41)30-12)19(39)16(37)9-29-35/h9,12-16,18-19,28,32,36-37,39H,5-8,10-11H2,1-4H3,(H,30,41)(H,31,40)/t12-,13-,14+,15+,16+,18+,19+,26-/m0/s1
InChIKeyFUGCIYKMSBCHMT-GOEFMZGHSA-N
MW703.55 g/mol
LogP-4.02
Rot. Bonds1

About (3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone

(3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone (PubChem CID 162995209) has the molecular formula C26H39BrN8O10 and a molecular weight of 703.55 g/mol. Its IUPAC name is (3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone.

Molecular Properties

Compound Name(3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone
PubChem CID162995209
Molecular FormulaC26H39BrN8O10
Molecular Weight703.55 g/mol
Exact Mass702.20
IUPAC Name(3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone
SMILESC[C@@H]1NC(=O)[C@H]2[C@H](O)[C@H](O)C=NN2C(=O)COC(=O)[C@](C)(CO)NC(=O)[C@H]2CCC(C)(C)NN2C(=O)[C@H]2C[C@H](Br)CNN2C1=O
InChIInChI=1S/C26H39BrN8O10/c1-12-22(42)33-15(7-13(27)8-28-33)23(43)34-14(5-6-25(2,3)32-34)20(40)31-26(4,11-36)24(44)45-10-17(38)35-18(21(41)30-12)19(39)16(37)9-29-35/h9,12-16,18-19,28,32,36-37,39H,5-8,10-11H2,1-4H3,(H,30,41)(H,31,40)/t12-,13-,14+,15+,16+,18+,19+,26-/m0/s1
InChIKeyFUGCIYKMSBCHMT-GOEFMZGHSA-N
XLogP-4.02
TPSA242.54 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.55
LogP ≤ 5-4.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone?
The IUPAC name of (3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone (CID 162995209) is (3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone.
What is the SMILES notation for (3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone?
The canonical SMILES for (3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone is C[C@@H]1NC(=O)[C@H]2[C@H](O)[C@H](O)C=NN2C(=O)COC(=O)[C@](C)(CO)NC(=O)[C@H]2CCC(C)(C)NN2C(=O)[C@H]2C[C@H](Br)CNN2C1=O.
What is the InChIKey of (3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone?
The InChIKey is FUGCIYKMSBCHMT-GOEFMZGHSA-N. The full InChI is InChI=1S/C26H39BrN8O10/c1-12-22(42)33-15(7-13(27)8-28-33)23(43)34-14(5-6-25(2,3)32-34)20(40)31-26(4,11-36)24(44)45-10-17(38)35-18(21(41)30-12)19(39)16(37)9-29-35/h9,12-16,18-19,28,32,36-37,39H,5-8,10-11H2,1-4H3,(H,30,41)(H,31,40)/t12-,13-,14+,15+,16+,18+,19+,26-/m0/s1.
What are the key properties of (3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone?
(3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone has a molecular weight of 703.55 g/mol, XLogP of -4.02, 1 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,10S,13R,14S,15R,23S,26R)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone is sourced from PubChem (CID 162995209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).