(1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone

C29H34O12 — CID 46880614

IUPAC(1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
SMILESCC1(C)O[C@@H]2CC(=O)O[C@@]23C[C@]24CC[C@]5(C)C(=O)[C@](C)(O)[C@]6(O)[C@H]7OC(=O)[C@](C)(O)[C@H]7O[C@@](O2)(C(=O)C4=CC[C@@H]13)[C@@H]65
InChIInChI=1S/C29H34O12/c1-22(2)13-7-6-12-16(31)29-19-23(3,8-9-26(12,41-29)11-27(13)14(38-22)10-15(30)39-27)20(32)25(5,35)28(19,36)18-17(40-29)24(4,34)21(33)37-18/h6,13-14,17-19,34-36H,7-11H2,1-5H3/t13-,14+,17-,18-,19+,23-,24+,25-,26-,27+,28-,29+/m0/s1
InChIKeyZQOONWLSKQGNJP-UUULOBSYSA-N
MW574.58 g/mol
LogP-0.22
Rot. Bonds

About (1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone

(1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone (PubChem CID 46880614) has the molecular formula C29H34O12 and a molecular weight of 574.58 g/mol. Its IUPAC name is (1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone.

Molecular Properties

Compound Name(1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
PubChem CID46880614
Molecular FormulaC29H34O12
Molecular Weight574.58 g/mol
Exact Mass574.21
IUPAC Name(1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
SMILESCC1(C)O[C@@H]2CC(=O)O[C@@]23C[C@]24CC[C@]5(C)C(=O)[C@](C)(O)[C@]6(O)[C@H]7OC(=O)[C@](C)(O)[C@H]7O[C@@](O2)(C(=O)C4=CC[C@@H]13)[C@@H]65
InChIInChI=1S/C29H34O12/c1-22(2)13-7-6-12-16(31)29-19-23(3,8-9-26(12,41-29)11-27(13)14(38-22)10-15(30)39-27)20(32)25(5,35)28(19,36)18-17(40-29)24(4,34)21(33)37-18/h6,13-14,17-19,34-36H,7-11H2,1-5H3/t13-,14+,17-,18-,19+,23-,24+,25-,26-,27+,28-,29+/m0/s1
InChIKeyZQOONWLSKQGNJP-UUULOBSYSA-N
XLogP-0.22
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds
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,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone?
The IUPAC name of (1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone (CID 46880614) is (1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone.
What is the SMILES notation for (1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone?
The canonical SMILES for (1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone is CC1(C)O[C@@H]2CC(=O)O[C@@]23C[C@]24CC[C@]5(C)C(=O)[C@](C)(O)[C@]6(O)[C@H]7OC(=O)[C@](C)(O)[C@H]7O[C@@](O2)(C(=O)C4=CC[C@@H]13)[C@@H]65.
What is the InChIKey of (1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone?
The InChIKey is ZQOONWLSKQGNJP-UUULOBSYSA-N. The full InChI is InChI=1S/C29H34O12/c1-22(2)13-7-6-12-16(31)29-19-23(3,8-9-26(12,41-29)11-27(13)14(38-22)10-15(30)39-27)20(32)25(5,35)28(19,36)18-17(40-29)24(4,34)21(33)37-18/h6,13-14,17-19,34-36H,7-11H2,1-5H3/t13-,14+,17-,18-,19+,23-,24+,25-,26-,27+,28-,29+/m0/s1.
What are the key properties of (1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone?
(1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone has a molecular weight of 574.58 g/mol, XLogP of -0.22, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,10S,15S,17S,18R,21S,22R,23R,25S,29R)-18,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone is sourced from PubChem (CID 46880614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).