[(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate

C28H34O9 — CID 162880216

IUPAC[(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)C2C(O)C[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C
InChIInChI=1S/C28H34O9/c1-14(29)34-18-11-17-24(2,3)36-19(31)7-9-25(17,4)20-16(30)12-26(5)21(15-8-10-33-13-15)35-23(32)22-28(26,37-22)27(18,20)6/h7-10,13,16-18,20-22,30H,11-12H2,1-6H3/t16?,17-,18+,20?,21-,22+,25-,26-,27+,28+/m0/s1
InChIKeyLQJDEKSQQRKNEE-GKJJXFRQSA-N
MW514.57 g/mol
LogP3.26
Rot. Bonds2

About [(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate

[(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate (PubChem CID 162880216) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is [(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
PubChem CID162880216
Molecular FormulaC28H34O9
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Name[(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)C2C(O)C[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C
InChIInChI=1S/C28H34O9/c1-14(29)34-18-11-17-24(2,3)36-19(31)7-9-25(17,4)20-16(30)12-26(5)21(15-8-10-33-13-15)35-23(32)22-28(26,37-22)27(18,20)6/h7-10,13,16-18,20-22,30H,11-12H2,1-6H3/t16?,17-,18+,20?,21-,22+,25-,26-,27+,28+/m0/s1
InChIKeyLQJDEKSQQRKNEE-GKJJXFRQSA-N
XLogP3.26
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate with MolForge

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Related Compounds

[(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101366554
[(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 44593527
[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 12004512
(1S,2R,4S,7R,8S,12R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione
CID 90661950
[(1S,2R,4S,7S,8S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101362570
(1S,2R,4S,7S,8S,12S,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,10,15-trione
CID 162935761
(1S,2R,4S,7S,8S,11R,12S,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,10,15-trione
CID 101366553
(1S,2S,4S,7S,8S,11R,12S,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,10,15-trione
CID 162935762
[(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101366555
[(1S,2S,4R,7S,8S,11R,12S,15R,17S,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 163051497
[9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 162855006
[(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 163035994

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate?
The IUPAC name of [(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate (CID 162880216) is [(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate.
What is the SMILES notation for [(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate?
The canonical SMILES for [(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)C2C(O)C[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C.
What is the InChIKey of [(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate?
The InChIKey is LQJDEKSQQRKNEE-GKJJXFRQSA-N. The full InChI is InChI=1S/C28H34O9/c1-14(29)34-18-11-17-24(2,3)36-19(31)7-9-25(17,4)20-16(30)12-26(5)21(15-8-10-33-13-15)35-23(32)22-28(26,37-22)27(18,20)6/h7-10,13,16-18,20-22,30H,11-12H2,1-6H3/t16?,17-,18+,20?,21-,22+,25-,26-,27+,28+/m0/s1.
What are the key properties of [(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate?
[(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate has a molecular weight of 514.57 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate is sourced from PubChem (CID 162880216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).