(3S)-3-[[(Z)-octadec-9-enyl]amino]-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

C32H59NO6 — CID 11157147

IUPAC(3S)-3-[[(Z)-octadec-9-enyl]amino]-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
SMILESCCCCCCCC/C=C\CCCCCCCCN[C@@H](CCO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C32H59NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25(22-24-34)26-27-28(37-31(2,3)36-27)29-30(35-26)39-32(4,5)38-29/h13-14,25-30,33-34H,6-12,15-24H2,1-5H3/b14-13-/t25-,26+,27-,28-,29+,30+/m0/s1
InChIKeyLDLIMXCWYGRBRF-DXQQTADDSA-N
MW553.83 g/mol
LogP6.76
Rot. Bonds20

About (3S)-3-[[(Z)-octadec-9-enyl]amino]-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

(3S)-3-[[(Z)-octadec-9-enyl]amino]-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 (PubChem CID 11157147) has the molecular formula C32H59NO6 and a molecular weight of 553.83 g/mol. Its IUPAC name is (3S)-3-[[(Z)-octadec-9-enyl]amino]-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.

Molecular Properties

Compound Name(3S)-3-[[(Z)-octadec-9-enyl]amino]-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
PubChem CID11157147
Molecular FormulaC32H59NO6
Molecular Weight553.83 g/mol
Exact Mass553.43
IUPAC Name(3S)-3-[[(Z)-octadec-9-enyl]amino]-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
SMILESCCCCCCCC/C=C\CCCCCCCCN[C@@H](CCO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C32H59NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25(22-24-34)26-27-28(37-31(2,3)36-27)29-30(35-26)39-32(4,5)38-29/h13-14,25-30,33-34H,6-12,15-24H2,1-5H3/b14-13-/t25-,26+,27-,28-,29+,30+/m0/s1
InChIKeyLDLIMXCWYGRBRF-DXQQTADDSA-N
XLogP6.76
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(Z)-octadec-9-enyl]amino]-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 with MolForge

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Related Compounds

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(Z)-octadec-9-enoxy]oxan-3-yl]acetamide
CID 16103091
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(Z)-octadec-9-enoxy]oxan-3-yl]acetamide
CID 54669787
1-Octadec-9-enylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b
CID 6479515
(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(Z,1S,2S)-1,2,11-trihydroxyundec-4-enyl]pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172463470
3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275354
3-Heptylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b
CID 5275363
4',5'-d]Pyran-5-yl)-3-tridecylamino-propan-1-ol
CID 5275364
3-Hexadecylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b
CID 5275365
3-(hexadecylamino)-3-[(8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
CID 5275366
3-Octadecylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b
CID 5275367
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide
CID 91179629
2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(Z)-nonadec-10-enoxy]methylamino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70875675

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(Z)-octadec-9-enyl]amino]-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?
The IUPAC name of (3S)-3-[[(Z)-octadec-9-enyl]amino]-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 11157147) is (3S)-3-[[(Z)-octadec-9-enyl]amino]-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.
What is the SMILES notation for (3S)-3-[[(Z)-octadec-9-enyl]amino]-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?
The canonical SMILES for (3S)-3-[[(Z)-octadec-9-enyl]amino]-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 is CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3S)-3-[[(Z)-octadec-9-enyl]amino]-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?
The InChIKey is LDLIMXCWYGRBRF-DXQQTADDSA-N. The full InChI is InChI=1S/C32H59NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25(22-24-34)26-27-28(37-31(2,3)36-27)29-30(35-26)39-32(4,5)38-29/h13-14,25-30,33-34H,6-12,15-24H2,1-5H3/b14-13-/t25-,26+,27-,28-,29+,30+/m0/s1.
What are the key properties of (3S)-3-[[(Z)-octadec-9-enyl]amino]-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?
(3S)-3-[[(Z)-octadec-9-enyl]amino]-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 has a molecular weight of 553.83 g/mol, XLogP of 6.76, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(Z)-octadec-9-enyl]amino]-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 is sourced from PubChem (CID 11157147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).