(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

C28H33ClO9 — CID 44559905

IUPAC(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
SMILESC[C@]12C[C@@H]3OC(=O)[C@@H]1CO[C@]14C[C@H]2C2(O1)[C@@](O)(CC[C@@H]1[C@@H]4C[C@H](Cl)[C@@]4(O)CC=CC(=O)[C@]14C)C(=O)O[C@]32C
InChIInChI=1S/C28H33ClO9/c1-22-11-19-24(3)28-16(22)10-27(38-28,35-12-15(22)20(31)36-19)14-9-17(29)25(33)7-4-5-18(30)23(25,2)13(14)6-8-26(28,34)21(32)37-24/h4-5,13-17,19,33-34H,6-12H2,1-3H3/t13-,14+,15+,16-,17+,19+,22+,23+,24-,25+,26-,27-,28?/m1/s1
InChIKeyLSHVEEJMQGJSAU-IYFRNIIFSA-N
MW549.02 g/mol
LogP1.79
Rot. Bonds

About (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

(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 (PubChem CID 44559905) has the molecular formula C28H33ClO9 and a molecular weight of 549.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44559905
Molecular FormulaC28H33ClO9
Molecular Weight549.02 g/mol
Exact Mass548.18
IUPAC Name(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
SMILESC[C@]12C[C@@H]3OC(=O)[C@@H]1CO[C@]14C[C@H]2C2(O1)[C@@](O)(CC[C@@H]1[C@@H]4C[C@H](Cl)[C@@]4(O)CC=CC(=O)[C@]14C)C(=O)O[C@]32C
InChIInChI=1S/C28H33ClO9/c1-22-11-19-24(3)28-16(22)10-27(38-28,35-12-15(22)20(31)36-19)14-9-17(29)25(33)7-4-5-18(30)23(25,2)13(14)6-8-26(28,34)21(32)37-24/h4-5,13-17,19,33-34H,6-12H2,1-3H3/t13-,14+,15+,16-,17+,19+,22+,23+,24-,25+,26-,27-,28?/m1/s1
InChIKeyLSHVEEJMQGJSAU-IYFRNIIFSA-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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C[C@@H]3OC(=O)[C@@H]1CO[C@]14C[C@H]2C2(O1)[C@@](O)(CC[C@@H]1[C@@H]4C[C@H](Cl)[C@@]4(O)CC=CC(=O)[C@]14C)C(=O)O[C@]32C.
What is the InChIKey of (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?
The InChIKey is LSHVEEJMQGJSAU-IYFRNIIFSA-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(31)36-19)14-9-17(29)25(33)7-4-5-18(30)23(25,2)13(14)6-8-26(28,34)21(32)37-24/h4-5,13-17,19,33-34H,6-12H2,1-3H3/t13-,14+,15+,16-,17+,19+,22+,23+,24-,25+,26-,27-,28?/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 44559905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).