(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

C28H33ClO9 — CID 44559903

IUPAC(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
SMILESC[C@]12C[C@@H]3OC(=O)[C@@H]1CO[C@]14C[C@H]2[C@@]2(O1)[C@@]3(C)OC(=O)[C@@]2(O)CC[C@H]1[C@@H]4C[C@H](O)[C@]2(Cl)CC=CC(=O)[C@]12C
InChIInChI=1S/C28H33ClO9/c1-22-11-19-24(3)28-16(22)10-27(38-28,35-12-15(22)20(32)36-19)14-9-18(31)25(29)7-4-5-17(30)23(25,2)13(14)6-8-26(28,34)21(33)37-24/h4-5,13-16,18-19,31,34H,6-12H2,1-3H3/t13-,14-,15-,16+,18-,19-,22-,23-,24-,25+,26-,27+,28+/m0/s1
InChIKeyKJDCJDVODPXVIC-OJSXEGQFSA-N
MW549.02 g/mol
LogP1.79
Rot. Bonds

About (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

(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 (PubChem CID 44559903) has the molecular formula C28H33ClO9 and a molecular weight of 549.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44559903
Molecular FormulaC28H33ClO9
Molecular Weight549.02 g/mol
Exact Mass548.18
IUPAC Name(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
SMILESC[C@]12C[C@@H]3OC(=O)[C@@H]1CO[C@]14C[C@H]2[C@@]2(O1)[C@@]3(C)OC(=O)[C@@]2(O)CC[C@H]1[C@@H]4C[C@H](O)[C@]2(Cl)CC=CC(=O)[C@]12C
InChIInChI=1S/C28H33ClO9/c1-22-11-19-24(3)28-16(22)10-27(38-28,35-12-15(22)20(32)36-19)14-9-18(31)25(29)7-4-5-17(30)23(25,2)13(14)6-8-26(28,34)21(33)37-24/h4-5,13-16,18-19,31,34H,6-12H2,1-3H3/t13-,14-,15-,16+,18-,19-,22-,23-,24-,25+,26-,27+,28+/m0/s1
InChIKeyKJDCJDVODPXVIC-OJSXEGQFSA-N
XLogP1.79
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.02
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
[(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
(1R,2S,5R,8S,9R,12S,17R,18S,21S,24S,26S,27S)-5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-13,15-diene-4,10,22,29-tetrone
CID 162884626
(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,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
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C[C@@H]3OC(=O)[C@@H]1CO[C@]14C[C@H]2[C@@]2(O1)[C@@]3(C)OC(=O)[C@@]2(O)CC[C@H]1[C@@H]4C[C@H](O)[C@]2(Cl)CC=CC(=O)[C@]12C.
What is the InChIKey of (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?
The InChIKey is KJDCJDVODPXVIC-OJSXEGQFSA-N. The full InChI is InChI=1S/C28H33ClO9/c1-22-11-19-24(3)28-16(22)10-27(38-28,35-12-15(22)20(32)36-19)14-9-18(31)25(29)7-4-5-17(30)23(25,2)13(14)6-8-26(28,34)21(33)37-24/h4-5,13-16,18-19,31,34H,6-12H2,1-3H3/t13-,14-,15-,16+,18-,19-,22-,23-,24-,25+,26-,27+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 549.02 g/mol, XLogP of 1.79, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44559903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).