(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

C20H25NO6 — CID 130307558

IUPAC(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
SMILESCC1(C)C=CC(=O)[C@]23CO[C@](O)([C@@H](O)C12)[C@]12C(=O)C4(CN4)[C@H](CCC31)[C@H]2O
InChIInChI=1S/C20H25NO6/c1-16(2)6-5-11(22)17-8-27-20(26,14(24)12(16)17)19-10(17)4-3-9(13(19)23)18(7-21-18)15(19)25/h5-6,9-10,12-14,21,23-24,26H,3-4,7-8H2,1-2H3/t9-,10?,12?,13-,14+,17-,18?,19-,20-/m1/s1
InChIKeyPVKODGUCNJEIRM-XJMFQRBJSA-N
MW375.42 g/mol
LogP-0.85
Rot. Bonds

About (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

(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 (PubChem CID 130307558) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130307558
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(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
SMILESCC1(C)C=CC(=O)[C@]23CO[C@](O)([C@@H](O)C12)[C@]12C(=O)C4(CN4)[C@H](CCC31)[C@H]2O
InChIInChI=1S/C20H25NO6/c1-16(2)6-5-11(22)17-8-27-20(26,14(24)12(16)17)19-10(17)4-3-9(13(19)23)18(7-21-18)15(19)25/h5-6,9-10,12-14,21,23-24,26H,3-4,7-8H2,1-2H3/t9-,10?,12?,13-,14+,17-,18?,19-,20-/m1/s1
InChIKeyPVKODGUCNJEIRM-XJMFQRBJSA-N
XLogP-0.85
TPSA126.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
[(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
(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
(1S,2S,5S,8R,9S,10S,11R,14S,15S,18R)-9,10,14,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 121250141
(1R,10S,11S,12R,15R,21R)-10,11,21-trihydroxy-4,8,8-trimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
CID 121250120
N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide
CID 140709390
N-[(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide
CID 71734208
(1S,2S,5S,6R,8R,9R,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 127048954
(1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol
CID 16655353
(1R,9R,10S,11R,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(prop-2-enylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
CID 72734470
[7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate
CID 123194235

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C=CC(=O)[C@]23CO[C@](O)([C@@H](O)C12)[C@]12C(=O)C4(CN4)[C@H](CCC31)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is PVKODGUCNJEIRM-XJMFQRBJSA-N. The full InChI is InChI=1S/C20H25NO6/c1-16(2)6-5-11(22)17-8-27-20(26,14(24)12(16)17)19-10(17)4-3-9(13(19)23)18(7-21-18)15(19)25/h5-6,9-10,12-14,21,23-24,26H,3-4,7-8H2,1-2H3/t9-,10?,12?,13-,14+,17-,18?,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.42 g/mol, XLogP of -0.85, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130307558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).