(1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone

C28H31BrO10 — CID 10627501

IUPAC(1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
SMILESC[C@]12C[C@@H]3OC(=O)[C@H]1CO[C@]14O[C@@]5([C@@H]2C1=O)[C@@](O)(CC[C@H]1[C@@H]4C[C@H](O)[C@]2(Br)CC=CC(=O)[C@]12C)C(=O)O[C@@]35C
InChIInChI=1S/C28H31BrO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3/t12-,13-,14+,16-,17-,18+,22-,23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyZCZVTEYNAKJLNV-IFLGWSDPSA-N
MW607.45 g/mol
LogP1.13
Rot. Bonds

About (1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone

(1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone (PubChem CID 10627501) has the molecular formula C28H31BrO10 and a molecular weight of 607.45 g/mol. Its IUPAC name is (1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone.

Molecular Properties

Compound Name(1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
PubChem CID10627501
Molecular FormulaC28H31BrO10
Molecular Weight607.45 g/mol
Exact Mass606.11
IUPAC Name(1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
SMILESC[C@]12C[C@@H]3OC(=O)[C@H]1CO[C@]14O[C@@]5([C@@H]2C1=O)[C@@](O)(CC[C@H]1[C@@H]4C[C@H](O)[C@]2(Br)CC=CC(=O)[C@]12C)C(=O)O[C@@]35C
InChIInChI=1S/C28H31BrO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3/t12-,13-,14+,16-,17-,18+,22-,23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyZCZVTEYNAKJLNV-IFLGWSDPSA-N
XLogP1.13
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.45
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone with MolForge

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Related Compounds

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CID 23307832
(4S,6S,11R,15R,21S,23R,26S)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone
CID 146032709
[(1S,2S,5S,9R,14R,15R,18R,21S,24R,26S)-14,15-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-5-yl] acetate
CID 42610671
(1S,2R,5R,8R,9R,17R,18S,21R,24R,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
CID 98483436
(1R,2S,5S,8S,9R,17R,18R,21S,24S,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
CID 163342441
(1R,2S,5R,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-chloro-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22-trione
CID 44559903
(1S,2R,4R,6S,8S,11R,12S,18S,19R,20S,21S,23R,26S)-8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone
CID 177384147
(1R,2R,4R,6S,11R,12S,15R,18S,19R,20S,21S,23R,26R)-15,26-dihydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone
CID 73350641
(1R,2S,5S,8S,9R,12R,17R,18R,21S,24R,26S,27S)-5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-13,15-diene-4,10,22,29-tetrone
CID 24862422
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CID 44559905
(1S,3R,5R,9R,14R,18S,21S,22R,25R)-5,9,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacos-11-ene-13,19,24,27-tetrone
CID 91351492
(3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone
CID 58594647

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone?
The IUPAC name of (1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone (CID 10627501) is (1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone.
What is the SMILES notation for (1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone?
The canonical SMILES for (1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone is C[C@]12C[C@@H]3OC(=O)[C@H]1CO[C@]14O[C@@]5([C@@H]2C1=O)[C@@](O)(CC[C@H]1[C@@H]4C[C@H](O)[C@]2(Br)CC=CC(=O)[C@]12C)C(=O)O[C@@]35C.
What is the InChIKey of (1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone?
The InChIKey is ZCZVTEYNAKJLNV-IFLGWSDPSA-N. The full InChI is InChI=1S/C28H31BrO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3/t12-,13-,14+,16-,17-,18+,22-,23-,24-,25+,26+,27+,28+/m0/s1.
What are the key properties of (1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone?
(1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone has a molecular weight of 607.45 g/mol, XLogP of 1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27S)-14-bromo-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone is sourced from PubChem (CID 10627501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).