(3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol

C44H80N2O4 — CID 6481013

IUPAC(3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
SMILESCC1(C)C[C@H]2[C@@H](C1)[C@@H]([C@H](CCO)NCCCCCCCCN[C@@H](CCO)[C@H]1O[C@@H]3CC(C)(C)C[C@@H]3[C@H]3CC(C)(C)C[C@H]31)O[C@@H]1CC(C)(C)C[C@H]21
InChIInChI=1S/C44H80N2O4/c1-41(2)21-29-31-23-43(5,6)27-37(31)49-39(33(29)25-41)35(15-19-47)45-17-13-11-9-10-12-14-18-46-36(16-20-48)40-34-26-42(3,4)22-30(34)32-24-44(7,8)28-38(32)50-40/h29-40,45-48H,9-28H2,1-8H3/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+/m1/s1
InChIKeyATDOVGPGEPIFJO-XWXRFTCFSA-N
MW701.13 g/mol
LogP8.52
Rot. Bonds17

About (3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol

(3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol (PubChem CID 6481013) has the molecular formula C44H80N2O4 and a molecular weight of 701.13 g/mol. Its IUPAC name is (3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol.

Molecular Properties

Compound Name(3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
PubChem CID6481013
Molecular FormulaC44H80N2O4
Molecular Weight701.13 g/mol
Exact Mass700.61
IUPAC Name(3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
SMILESCC1(C)C[C@H]2[C@@H](C1)[C@@H]([C@H](CCO)NCCCCCCCCN[C@@H](CCO)[C@H]1O[C@@H]3CC(C)(C)C[C@@H]3[C@H]3CC(C)(C)C[C@H]31)O[C@@H]1CC(C)(C)C[C@H]21
InChIInChI=1S/C44H80N2O4/c1-41(2)21-29-31-23-43(5,6)27-37(31)49-39(33(29)25-41)35(15-19-47)45-17-13-11-9-10-12-14-18-46-36(16-20-48)40-34-26-42(3,4)22-30(34)32-24-44(7,8)28-38(32)50-40/h29-40,45-48H,9-28H2,1-8H3/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+/m1/s1
InChIKeyATDOVGPGEPIFJO-XWXRFTCFSA-N
XLogP8.52
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.13
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol with MolForge

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Related Compounds

(3S)-3-(heptylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
CID 11165532
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 11247023
3-[(6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 21158077
(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol
CID 11455912
6-[(2,4,4-trimethylcyclopentyl)amino]hexan-1-ol
CID 106813241
1-(2,2-dimethylcyclopropyl)-N-propylundecan-1-amine
CID 107004336
4-methyl-3-(nonylamino)pentan-1-ol
CID 106349451
6-[1-(oxolan-3-yl)propylamino]hexan-1-ol
CID 115906779
3-(4-hydroxybutylamino)-4,4-dimethylpentan-1-ol
CID 106349643
3-(octylamino)butan-1-ol
CID 83177243
3-(octadecylamino)pentane-1,5-diol;hydrochloride
CID 173050552
N-[1-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]tetradecan-1-amine
CID 141405749

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol?
The IUPAC name of (3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol (CID 6481013) is (3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol.
What is the SMILES notation for (3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol?
The canonical SMILES for (3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol is CC1(C)C[C@H]2[C@@H](C1)[C@@H]([C@H](CCO)NCCCCCCCCN[C@@H](CCO)[C@H]1O[C@@H]3CC(C)(C)C[C@@H]3[C@H]3CC(C)(C)C[C@H]31)O[C@@H]1CC(C)(C)C[C@H]21.
What is the InChIKey of (3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol?
The InChIKey is ATDOVGPGEPIFJO-XWXRFTCFSA-N. The full InChI is InChI=1S/C44H80N2O4/c1-41(2)21-29-31-23-43(5,6)27-37(31)49-39(33(29)25-41)35(15-19-47)45-17-13-11-9-10-12-14-18-46-36(16-20-48)40-34-26-42(3,4)22-30(34)32-24-44(7,8)28-38(32)50-40/h29-40,45-48H,9-28H2,1-8H3/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+/m1/s1.
What are the key properties of (3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol?
(3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol has a molecular weight of 701.13 g/mol, XLogP of 8.52, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[8-[[(1S)-3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]octylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol is sourced from PubChem (CID 6481013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).