(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

C28H30O11 — CID 73350641

IUPAC(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
SMILESC[C@@]12C[C@H]3OC(=O)[C@]1(O)CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C
InChIInChI=1S/C28H30O11/c1-21-10-16-23(3)28-17(21)18(30)27(39-28,35-11-25(21,34)19(31)36-16)13-9-15-26(37-15)7-4-5-14(29)22(26,2)12(13)6-8-24(28,33)20(32)38-23/h4-5,12-13,15-17,33-34H,6-11H2,1-3H3/t12-,13+,15+,16+,17-,21-,22-,23-,24-,25+,26+,27+,28-/m0/s1
InChIKeyNNEHHIZQBATWHK-WDUQUUMJSA-N
MW542.54 g/mol
LogP-0.12
Rot. Bonds

About (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

(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 (PubChem CID 73350641) has the molecular formula C28H30O11 and a molecular weight of 542.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73350641
Molecular FormulaC28H30O11
Molecular Weight542.54 g/mol
Exact Mass542.18
IUPAC Name(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
SMILESC[C@@]12C[C@H]3OC(=O)[C@]1(O)CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C
InChIInChI=1S/C28H30O11/c1-21-10-16-23(3)28-17(21)18(30)27(39-28,35-11-25(21,34)19(31)36-16)13-9-15-26(37-15)7-4-5-14(29)22(26,2)12(13)6-8-24(28,33)20(32)38-23/h4-5,12-13,15-17,33-34H,6-11H2,1-3H3/t12-,13+,15+,16+,17-,21-,22-,23-,24-,25+,26+,27+,28-/m0/s1
InChIKeyNNEHHIZQBATWHK-WDUQUUMJSA-N
XLogP-0.12
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(4R,6S,11R,15R,20S,21S,23R,26R)-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 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
(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
(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
(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
[(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,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
(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,9R,14R,15R,17R,18R,21S,24R,26S,27S)-15-chloro-5,14-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 44559905
(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,7S,9R,11R,12S,13S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate
CID 155552191

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12C[C@H]3OC(=O)[C@]1(O)CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C.
What is the InChIKey of (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?
The InChIKey is NNEHHIZQBATWHK-WDUQUUMJSA-N. The full InChI is InChI=1S/C28H30O11/c1-21-10-16-23(3)28-17(21)18(30)27(39-28,35-11-25(21,34)19(31)36-16)13-9-15-26(37-15)7-4-5-14(29)22(26,2)12(13)6-8-24(28,33)20(32)38-23/h4-5,12-13,15-17,33-34H,6-11H2,1-3H3/t12-,13+,15+,16+,17-,21-,22-,23-,24-,25+,26+,27+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 542.54 g/mol, XLogP of -0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 73350641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).