(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione

C23H29NO6 — CID 121262669

IUPAC(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione
SMILESCC1(C)O[C@@H]2C3CCC4[C@@]56COC(O1)(C(O)C5C(C)(C)C=CC6=O)[C@]42C(=O)C31CN1
InChIInChI=1S/C23H29NO6/c1-18(2)8-7-13(25)20-10-28-23(15(26)14(18)20)22-12(20)6-5-11(21(9-24-21)17(22)27)16(22)29-19(3,4)30-23/h7-8,11-12,14-16,24,26H,5-6,9-10H2,1-4H3/t11?,12?,14?,15?,16-,20-,21?,22-,23?/m1/s1
InChIKeyFWSUQAUCTBLFGX-XHUUOSHJSA-N
MW415.49 g/mol
LogP0.94
Rot. Bonds

About (1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione

(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione (PubChem CID 121262669) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is (1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione.

Molecular Properties

Compound Name(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione
PubChem CID121262669
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione
SMILESCC1(C)O[C@@H]2C3CCC4[C@@]56COC(O1)(C(O)C5C(C)(C)C=CC6=O)[C@]42C(=O)C31CN1
InChIInChI=1S/C23H29NO6/c1-18(2)8-7-13(25)20-10-28-23(15(26)14(18)20)22-12(20)6-5-11(21(9-24-21)17(22)27)16(22)29-19(3,4)30-23/h7-8,11-12,14-16,24,26H,5-6,9-10H2,1-4H3/t11?,12?,14?,15?,16-,20-,21?,22-,23?/m1/s1
InChIKeyFWSUQAUCTBLFGX-XHUUOSHJSA-N
XLogP0.94
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione with MolForge

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Related Compounds

(1S,5S,8R,9S,10S,18R)-9,10,18-trihydroxy-12,12-dimethylspiro[17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-6,2'-aziridine]-7,15-dione
CID 130307558
(1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307658
(1S,2S,5S,6R,11S,12R,13S,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307705
(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde
CID 129024391
(1S,2S,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-15-one
CID 122371389
14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
CID 123572479
(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one
CID 121265825
[(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate
CID 122371387
(1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one
CID 129024698
(1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
CID 121262643
(1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one
CID 130307582
(1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol
CID 56926395

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione?
The IUPAC name of (1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione (CID 121262669) is (1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione.
What is the SMILES notation for (1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione?
The canonical SMILES for (1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione is CC1(C)O[C@@H]2C3CCC4[C@@]56COC(O1)(C(O)C5C(C)(C)C=CC6=O)[C@]42C(=O)C31CN1.
What is the InChIKey of (1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione?
The InChIKey is FWSUQAUCTBLFGX-XHUUOSHJSA-N. The full InChI is InChI=1S/C23H29NO6/c1-18(2)8-7-13(25)20-10-28-23(15(26)14(18)20)22-12(20)6-5-11(21(9-24-21)17(22)27)16(22)29-19(3,4)30-23/h7-8,11-12,14-16,24,26H,5-6,9-10H2,1-4H3/t11?,12?,14?,15?,16-,20-,21?,22-,23?/m1/s1.
What are the key properties of (1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione?
(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione has a molecular weight of 415.49 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione is sourced from PubChem (CID 121262669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).