(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone

C29H34O10 — CID 11519539

IUPAC(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@H]3O[C@]34O[C@@]5(CC[C@](C)(C1=O)[C@H]23)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2C[C@H](O)[C@H]5C4=O
InChIInChI=1S/C29H34O10/c1-11-17-20-19(12(2)24(34)35-20)38-29-21(17)26(5,22(11)32)6-7-27(39-29)10-28-14(8-13(30)18(27)23(29)33)25(3,4)36-15(28)9-16(31)37-28/h12-15,18-21,30H,6-10H2,1-5H3/t12-,13-,14-,15+,18-,19+,20+,21-,26-,27-,28+,29-/m0/s1
InChIKeyFWLVCPFAYYHJBG-MOFGTYHGSA-N
MW542.58 g/mol
LogP1.55
Rot. Bonds

About (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone

(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone (PubChem CID 11519539) has the molecular formula C29H34O10 and a molecular weight of 542.58 g/mol. Its IUPAC name is (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone.

Molecular Properties

Compound Name(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone
PubChem CID11519539
Molecular FormulaC29H34O10
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@H]3O[C@]34O[C@@]5(CC[C@](C)(C1=O)[C@H]23)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2C[C@H](O)[C@H]5C4=O
InChIInChI=1S/C29H34O10/c1-11-17-20-19(12(2)24(34)35-20)38-29-21(17)26(5,22(11)32)6-7-27(39-29)10-28-14(8-13(30)18(27)23(29)33)25(3,4)36-15(28)9-16(31)37-28/h12-15,18-21,30H,6-10H2,1-5H3/t12-,13-,14-,15+,18-,19+,20+,21-,26-,27-,28+,29-/m0/s1
InChIKeyFWLVCPFAYYHJBG-MOFGTYHGSA-N
XLogP1.55
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-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,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone?
The IUPAC name of (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone (CID 11519539) is (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone.
What is the SMILES notation for (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone?
The canonical SMILES for (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone is CC1=C2[C@H]3OC(=O)[C@@H](C)[C@H]3O[C@]34O[C@@]5(CC[C@](C)(C1=O)[C@H]23)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2C[C@H](O)[C@H]5C4=O.
What is the InChIKey of (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone?
The InChIKey is FWLVCPFAYYHJBG-MOFGTYHGSA-N. The full InChI is InChI=1S/C29H34O10/c1-11-17-20-19(12(2)24(34)35-20)38-29-21(17)26(5,22(11)32)6-7-27(39-29)10-28-14(8-13(30)18(27)23(29)33)25(3,4)36-15(28)9-16(31)37-28/h12-15,18-21,30H,6-10H2,1-5H3/t12-,13-,14-,15+,18-,19+,20+,21-,26-,27-,28+,29-/m0/s1.
What are the key properties of (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone?
(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone has a molecular weight of 542.58 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-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-22-ene-5,14,19,24-tetrone is sourced from PubChem (CID 11519539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).