(1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol

C24H40N2O9 — CID 154792942

IUPAC(1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol
SMILESCC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](N[C@@H]3[C@@H](O)[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)[C@@H](N)[C@@H]2O1
InChIInChI=1S/C24H40N2O9/c1-21(2)28-13-9(25)10(14-18(17(13)32-21)33-22(3,4)29-14)26-11-12(27)16-20(35-24(7,8)31-16)19-15(11)30-23(5,6)34-19/h9-20,26-27H,25H2,1-8H3/t9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1
InChIKeyNWWZBXVKDUESLY-XYUGTZETSA-N
MW500.59 g/mol
LogP0.11
Rot. Bonds2

About (1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol

(1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol (PubChem CID 154792942) has the molecular formula C24H40N2O9 and a molecular weight of 500.59 g/mol. Its IUPAC name is (1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol.

Molecular Properties

Compound Name(1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol
PubChem CID154792942
Molecular FormulaC24H40N2O9
Molecular Weight500.59 g/mol
Exact Mass500.27
IUPAC Name(1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol
SMILESCC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](N[C@@H]3[C@@H](O)[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)[C@@H](N)[C@@H]2O1
InChIInChI=1S/C24H40N2O9/c1-21(2)28-13-9(25)10(14-18(17(13)32-21)33-22(3,4)29-14)26-11-12(27)16-20(35-24(7,8)31-16)19-15(11)30-23(5,6)34-19/h9-20,26-27H,25H2,1-8H3/t9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1
InChIKeyNWWZBXVKDUESLY-XYUGTZETSA-N
XLogP0.11
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol with MolForge

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Related Compounds

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(3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
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CID 11413812
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(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
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[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 101244227
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol?
The IUPAC name of (1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol (CID 154792942) is (1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol.
What is the SMILES notation for (1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol?
The canonical SMILES for (1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol is CC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](N[C@@H]3[C@@H](O)[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)[C@@H](N)[C@@H]2O1.
What is the InChIKey of (1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol?
The InChIKey is NWWZBXVKDUESLY-XYUGTZETSA-N. The full InChI is InChI=1S/C24H40N2O9/c1-21(2)28-13-9(25)10(14-18(17(13)32-21)33-22(3,4)29-14)26-11-12(27)16-20(35-24(7,8)31-16)19-15(11)30-23(5,6)34-19/h9-20,26-27H,25H2,1-8H3/t9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of (1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol?
(1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol has a molecular weight of 500.59 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,8R,9S)-8-[[(1S,2S,6S,7R,8R,9S)-8-amino-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]amino]-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol is sourced from PubChem (CID 154792942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).