(1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one

C20H26N2O6 — CID 71548106

IUPAC(1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one
SMILESCC1(C)CC[C@H](O)[C@]23CO[C@@](O)([C@@H](O)C12)C12C4=NC(=O)N=C4[C@H](CCC13)[C@H]2O
InChIInChI=1S/C20H26N2O6/c1-17(2)6-5-10(23)18-7-28-20(27,15(25)12(17)18)19-9(18)4-3-8(14(19)24)11-13(19)22-16(26)21-11/h8-10,12,14-15,23-25,27H,3-7H2,1-2H3/t8-,9?,10-,12?,14+,15-,18+,19?,20-/m0/s1
InChIKeyOCCSCTFIEFOLRN-FKRYVWQFSA-N
MW390.44 g/mol
LogP0.27
Rot. Bonds

About (1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one

(1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one (PubChem CID 71548106) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one.

Molecular Properties

Compound Name(1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one
PubChem CID71548106
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name(1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one
SMILESCC1(C)CC[C@H](O)[C@]23CO[C@@](O)([C@@H](O)C12)C12C4=NC(=O)N=C4[C@H](CCC13)[C@H]2O
InChIInChI=1S/C20H26N2O6/c1-17(2)6-5-10(23)18-7-28-20(27,15(25)12(17)18)19-9(18)4-3-8(14(19)24)11-13(19)22-16(26)21-11/h8-10,12,14-15,23-25,27H,3-7H2,1-2H3/t8-,9?,10-,12?,14+,15-,18+,19?,20-/m0/s1
InChIKeyOCCSCTFIEFOLRN-FKRYVWQFSA-N
XLogP0.27
TPSA131.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one with MolForge

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Related Compounds

(1S,5S,10S,11R,15R,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 162698285
(1S,2S,9R,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 44891247
(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,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 102189514
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 163004732
(1S,5S,17R,18S,23S,26R)-10-fluoro-20,20-dimethyl-25-oxa-7,14-diazaheptacyclo[15.6.2.15,16.01,19.02,16.06,15.08,13]hexacosa-6,8(13),9,11,14-pentaene-17,18,23,26-tetrol
CID 71547427
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate
CID 90680845
(1S,2S,5S,7R,8R,9R,10S,11R,15S,18R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 46883404
(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
[(1S,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 44585564
(1R,2R,5S,8R,9R,10R,11S,15R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 125463152
(1S,2S,5S,8S,9R,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 124636605

Frequently Asked Questions

What is the IUPAC name of (1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one?
The IUPAC name of (1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one (CID 71548106) is (1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one.
What is the SMILES notation for (1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one?
The canonical SMILES for (1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one is CC1(C)CC[C@H](O)[C@]23CO[C@@](O)([C@@H](O)C12)C12C4=NC(=O)N=C4[C@H](CCC13)[C@H]2O.
What is the InChIKey of (1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one?
The InChIKey is OCCSCTFIEFOLRN-FKRYVWQFSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-17(2)6-5-10(23)18-7-28-20(27,15(25)12(17)18)19-9(18)4-3-8(14(19)24)11-13(19)22-16(26)21-11/h8-10,12,14-15,23-25,27H,3-7H2,1-2H3/t8-,9?,10-,12?,14+,15-,18+,19?,20-/m0/s1.
What are the key properties of (1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one?
(1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one has a molecular weight of 390.44 g/mol, XLogP of 0.27, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,12R,13S,18S,21R)-12,13,18,21-tetrahydroxy-15,15-dimethyl-20-oxa-7,9-diazahexacyclo[10.6.2.15,11.01,14.02,11.06,10]henicosa-6,9-dien-8-one is sourced from PubChem (CID 71548106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).