(1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone

C29H34O12 — CID 46918729

IUPAC(1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone
SMILESCC1=C[C@@H]2O[C@]34O[C@@]5(CC[C@]6(C)C(=O)[C@](C)(O)[C@]2(OC1=O)[C@H]36)C[C@]12OC(=O)C[C@H]1O[C@@](C)(CO)[C@@H]2CC[C@@]5(O)C4=O
InChIInChI=1S/C29H34O12/c1-13-9-16-28(40-18(13)32)19-22(2,20(33)24(28,4)35)7-8-25-11-26-14(23(3,12-30)37-15(26)10-17(31)39-26)5-6-27(25,36)21(34)29(19,38-16)41-25/h9,14-16,19,30,35-36H,5-8,10-12H2,1-4H3/t14-,15+,16-,19+,22-,23-,24-,25-,26+,27+,28+,29-/m0/s1
InChIKeyASWJDAOUCRGFEP-ZQUPJVRXSA-N
MW574.58 g/mol
LogP-0.22
Rot. Bonds1

About (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone

(1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone (PubChem CID 46918729) has the molecular formula C29H34O12 and a molecular weight of 574.58 g/mol. Its IUPAC name is (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone.

Molecular Properties

Compound Name(1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone
PubChem CID46918729
Molecular FormulaC29H34O12
Molecular Weight574.58 g/mol
Exact Mass574.21
IUPAC Name(1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone
SMILESCC1=C[C@@H]2O[C@]34O[C@@]5(CC[C@]6(C)C(=O)[C@](C)(O)[C@]2(OC1=O)[C@H]36)C[C@]12OC(=O)C[C@H]1O[C@@](C)(CO)[C@@H]2CC[C@@]5(O)C4=O
InChIInChI=1S/C29H34O12/c1-13-9-16-28(40-18(13)32)19-22(2,20(33)24(28,4)35)7-8-25-11-26-14(23(3,12-30)37-15(26)10-17(31)39-26)5-6-27(25,36)21(34)29(19,38-16)41-25/h9,14-16,19,30,35-36H,5-8,10-12H2,1-4H3/t14-,15+,16-,19+,22-,23-,24-,25-,26+,27+,28+,29-/m0/s1
InChIKeyASWJDAOUCRGFEP-ZQUPJVRXSA-N
XLogP-0.22
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone?
The IUPAC name of (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone (CID 46918729) is (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone.
What is the SMILES notation for (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone?
The canonical SMILES for (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone is CC1=C[C@@H]2O[C@]34O[C@@]5(CC[C@]6(C)C(=O)[C@](C)(O)[C@]2(OC1=O)[C@H]36)C[C@]12OC(=O)C[C@H]1O[C@@](C)(CO)[C@@H]2CC[C@@]5(O)C4=O.
What is the InChIKey of (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone?
The InChIKey is ASWJDAOUCRGFEP-ZQUPJVRXSA-N. The full InChI is InChI=1S/C29H34O12/c1-13-9-16-28(40-18(13)32)19-22(2,20(33)24(28,4)35)7-8-25-11-26-14(23(3,12-30)37-15(26)10-17(31)39-26)5-6-27(25,36)21(34)29(19,38-16)41-25/h9,14-16,19,30,35-36H,5-8,10-12H2,1-4H3/t14-,15+,16-,19+,22-,23-,24-,25-,26+,27+,28+,29-/m0/s1.
What are the key properties of (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone?
(1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone has a molecular weight of 574.58 g/mol, XLogP of -0.22, 1 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone is sourced from PubChem (CID 46918729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).