(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

C27H43NO5 — CID 11641201

IUPAC(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@]5(O)C[C@@H](N)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H43NO5/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)11-19(28)20(29)12-25(26,4)17(16)6-7-24(18,23)3/h14-21,23,29,31H,5-13,28H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1
InChIKeyGWKCBDXUMJIIPA-MHXQEFTJSA-N
MW461.64 g/mol
LogP3.02
Rot. Bonds

About (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one (PubChem CID 11641201) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one.

Molecular Properties

Compound Name(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
PubChem CID11641201
Molecular FormulaC27H43NO5
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC Name(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@]5(O)C[C@@H](N)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H43NO5/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)11-19(28)20(29)12-25(26,4)17(16)6-7-24(18,23)3/h14-21,23,29,31H,5-13,28H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1
InChIKeyGWKCBDXUMJIIPA-MHXQEFTJSA-N
XLogP3.02
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one with MolForge

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Related Compounds

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate
CID 95371635
[(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 99732900
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 70298790
(6R,7S,9S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol
CID 155486513
(6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 127253717
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 11497666
(1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 56978869
(1R,2R,4R,5'R,6R,7R,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
CID 124910139
(1R,2R,4R,5'S,6R,7S,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
CID 124910140
(6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
CID 163332149
(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
CID 162923583
(1S,2R,4S,5'R,6R,7S,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
CID 124904322

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one?
The IUPAC name of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one (CID 11641201) is (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one.
What is the SMILES notation for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one?
The canonical SMILES for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@]5(O)C[C@@H](N)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one?
The InChIKey is GWKCBDXUMJIIPA-MHXQEFTJSA-N. The full InChI is InChI=1S/C27H43NO5/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)11-19(28)20(29)12-25(26,4)17(16)6-7-24(18,23)3/h14-21,23,29,31H,5-13,28H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1.
What are the key properties of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one?
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one has a molecular weight of 461.64 g/mol, XLogP of 3.02, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one is sourced from PubChem (CID 11641201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).