(1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile

C24H29NO5 — CID 135818237

About (1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile

(1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile (PubChem CID 135818237) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile.

Molecular Properties

• Compound Name: (1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile
• PubChem CID: 135818237
• Molecular Formula: C24H29NO5
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.20
• IUPAC Name: (1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile
• SMILES: C[C@@]12C[C@@H](O)[C@H]3[C@H]([C@@H]4C[C@]5(C#N)C(=C(O)CC[C@]35C)C4=O)[C@H]1CC[C@@]21CCC(=O)O1
• InChI: InChI=1S/C24H29NO5/c1-21-6-4-14(26)19-20(29)12(9-23(19,21)11-25)17-13-3-7-24(8-5-16(28)30-24)22(13,2)10-15(27)18(17)21/h12-13,15,17-18,26-27H,3-10H2,1-2H3/t12-,13+,15+,17+,18-,21+,22+,23-,24+/m0/s1
• InChIKey: VCTAHMKWRHLWKA-SNRHDTFUSA-N
• XLogP: 3.20
• TPSA: 107.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile?

The IUPAC name of (1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile (CID 135818237) is (1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile.

What is the SMILES notation for (1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile?

The canonical SMILES for (1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile is C[C@@]12C[C@@H](O)[C@H]3[C@H]([C@@H]4C[C@]5(C#N)C(=C(O)CC[C@]35C)C4=O)[C@H]1CC[C@@]21CCC(=O)O1.

What is the InChIKey of (1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile?

The InChIKey is VCTAHMKWRHLWKA-SNRHDTFUSA-N. The full InChI is InChI=1S/C24H29NO5/c1-21-6-4-14(26)19-20(29)12(9-23(19,21)11-25)17-13-3-7-24(8-5-16(28)30-24)22(13,2)10-15(27)18(17)21/h12-13,15,17-18,26-27H,3-10H2,1-2H3/t12-,13+,15+,17+,18-,21+,22+,23-,24+/m0/s1.

What are the key properties of (1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile?

(1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile has a molecular weight of 411.50 g/mol, XLogP of 3.20, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile is sourced from PubChem (CID 135818237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).