(1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione

C40H48O12 — CID 44557719

IUPAC(1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione
SMILESC[C@]12CC[C@@H]3OC(=O)[C@@]45C[C@@H](C[C@@H](O)[C@H]4[C@]34CO[C@H](OC1)[C@H]24)[C@@]1(CCC2=C(O1)[C@]13C[C@H]2C[C@@H](O)[C@H]1[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42)C5=O
InChIInChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-,29+,30+,34+,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyUKVLVCQUVUORIL-GRBPIKCNSA-N
MW720.81 g/mol
LogP2.56
Rot. Bonds

About (1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione

(1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione (PubChem CID 44557719) has the molecular formula C40H48O12 and a molecular weight of 720.81 g/mol. Its IUPAC name is (1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione.

Molecular Properties

Compound Name(1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione
PubChem CID44557719
Molecular FormulaC40H48O12
Molecular Weight720.81 g/mol
Exact Mass720.31
IUPAC Name(1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione
SMILESC[C@]12CC[C@@H]3OC(=O)[C@@]45C[C@@H](C[C@@H](O)[C@H]4[C@]34CO[C@H](OC1)[C@H]24)[C@@]1(CCC2=C(O1)[C@]13C[C@H]2C[C@@H](O)[C@H]1[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42)C5=O
InChIInChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-,29+,30+,34+,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyUKVLVCQUVUORIL-GRBPIKCNSA-N
XLogP2.56
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.81
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione?
The IUPAC name of (1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione (CID 44557719) is (1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione.
What is the SMILES notation for (1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione?
The canonical SMILES for (1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione is C[C@]12CC[C@@H]3OC(=O)[C@@]45C[C@@H](C[C@@H](O)[C@H]4[C@]34CO[C@H](OC1)[C@H]24)[C@@]1(CCC2=C(O1)[C@]13C[C@H]2C[C@@H](O)[C@H]1[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42)C5=O.
What is the InChIKey of (1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione?
The InChIKey is UKVLVCQUVUORIL-GRBPIKCNSA-N. The full InChI is InChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-,29+,30+,34+,35+,36+,37+,38+,39+,40+/m1/s1.
What are the key properties of (1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione?
(1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione has a molecular weight of 720.81 g/mol, XLogP of 2.56, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione is sourced from PubChem (CID 44557719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).