(1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione

C22H26O7 — CID 88884057

IUPAC(1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@@]1(OC(=O)O[C@H]21)[C@H](C)C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2
InChIInChI=1S/C22H26O7/c1-9(2)20-14(27-20)15-22(28-15)19(4)6-5-11-12(8-25-16(11)23)13(19)7-10(3)21(22)17(20)26-18(24)29-21/h9-10,13-15,17H,5-8H2,1-4H3/t10-,13+,14+,15+,17-,19+,20+,21-,22-/m1/s1
InChIKeyYKEACWAHJKSMSG-NDZHWYJSSA-N
MW402.44 g/mol
LogP2.51
Rot. Bonds1

About (1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione

(1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione (PubChem CID 88884057) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is (1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione.

Molecular Properties

Compound Name(1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione
PubChem CID88884057
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@@]1(OC(=O)O[C@H]21)[C@H](C)C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2
InChIInChI=1S/C22H26O7/c1-9(2)20-14(27-20)15-22(28-15)19(4)6-5-11-12(8-25-16(11)23)13(19)7-10(3)21(22)17(20)26-18(24)29-21/h9-10,13-15,17H,5-8H2,1-4H3/t10-,13+,14+,15+,17-,19+,20+,21-,22-/m1/s1
InChIKeyYKEACWAHJKSMSG-NDZHWYJSSA-N
XLogP2.51
TPSA86.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione?
The IUPAC name of (1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione (CID 88884057) is (1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione.
What is the SMILES notation for (1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione?
The canonical SMILES for (1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione is CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@@]1(OC(=O)O[C@H]21)[C@H](C)C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2.
What is the InChIKey of (1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione?
The InChIKey is YKEACWAHJKSMSG-NDZHWYJSSA-N. The full InChI is InChI=1S/C22H26O7/c1-9(2)20-14(27-20)15-22(28-15)19(4)6-5-11-12(8-25-16(11)23)13(19)7-10(3)21(22)17(20)26-18(24)29-21/h9-10,13-15,17H,5-8H2,1-4H3/t10-,13+,14+,15+,17-,19+,20+,21-,22-/m1/s1.
What are the key properties of (1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione?
(1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione has a molecular weight of 402.44 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,12R,13R,17R,18S,20S,21S)-2,12-dimethyl-18-propan-2-yl-7,14,16,19,22-pentaoxaheptacyclo[11.9.0.01,21.02,10.05,9.013,17.018,20]docos-5(9)-ene-6,15-dione is sourced from PubChem (CID 88884057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).