(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

C28H30O10 — CID 162884626

IUPAC(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
SMILESC[C@]12C(=O)C[C@H](O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@@H]4C[C@@]5(C)[C@@H]6[C@]1(OC[C@H]5C(=O)O4)C(=O)O[C@@]632
InChIInChI=1S/C28H30O10/c1-23-10-18-25(3)28-20(23)27(22(33)38-28,35-11-16(23)19(31)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)21(32)37-25/h4-5,8,13-16,18,20,29,34H,6-7,9-11H2,1-3H3/t13-,14+,15-,16+,18+,20-,23-,24+,25+,26+,27+,28+/m1/s1
InChIKeyYANMOPNMEHOFDO-QGMBIRGTSA-N
MW526.54 g/mol
LogP0.53
Rot. Bonds

About (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

(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 (PubChem CID 162884626) has the molecular formula C28H30O10 and a molecular weight of 526.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162884626
Molecular FormulaC28H30O10
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Name(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
SMILESC[C@]12C(=O)C[C@H](O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@@H]4C[C@@]5(C)[C@@H]6[C@]1(OC[C@H]5C(=O)O4)C(=O)O[C@@]632
InChIInChI=1S/C28H30O10/c1-23-10-18-25(3)28-20(23)27(22(33)38-28,35-11-16(23)19(31)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)21(32)37-25/h4-5,8,13-16,18,20,29,34H,6-7,9-11H2,1-3H3/t13-,14+,15-,16+,18+,20-,23-,24+,25+,26+,27+,28+/m1/s1
InChIKeyYANMOPNMEHOFDO-QGMBIRGTSA-N
XLogP0.53
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C(=O)C[C@H](O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@@H]4C[C@@]5(C)[C@@H]6[C@]1(OC[C@H]5C(=O)O4)C(=O)O[C@@]632.
What is the InChIKey of (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?
The InChIKey is YANMOPNMEHOFDO-QGMBIRGTSA-N. The full InChI is InChI=1S/C28H30O10/c1-23-10-18-25(3)28-20(23)27(22(33)38-28,35-11-16(23)19(31)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)21(32)37-25/h4-5,8,13-16,18,20,29,34H,6-7,9-11H2,1-3H3/t13-,14+,15-,16+,18+,20-,23-,24+,25+,26+,27+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.54 g/mol, XLogP of 0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162884626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).