tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

C63H100N2O14 — CID 158157123

IUPACtert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESC=CCCC(=O)C(OC(C)=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C[C@@H]1OCCCCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C
InChIInChI=1S/C35H55NO8.C28H45NO6/c1-9-10-17-27(38)32(43-23(3)37)24-16-14-12-11-13-15-18-42-22(2)25(20-29(40)44-34(4,5)6)33(41)36-21-26-30(35(26,7)8)31(36)28(39)19-24;1-18-20(15-23(32)35-27(2,3)4)26(33)29-16-21-24(28(21,5)6)25(29)22(31)14-19(17-30)12-10-8-7-9-11-13-34-18/h9,22,24-26,30-32H,1,10-21H2,2-8H3;17-21,24-25H,7-16H2,1-6H3/t22-,24+,25-,26-,30-,31+,32?;18-,19+,20-,21-,24-,25+/m00/s1
InChIKeyFVVCWCWVMFNGAZ-TVAQNMTNSA-N
MW1109.49 g/mol
LogP9.97
Rot. Bonds11

About tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (PubChem CID 158157123) has the molecular formula C63H100N2O14 and a molecular weight of 1109.49 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
PubChem CID158157123
Molecular FormulaC63H100N2O14
Molecular Weight1109.49 g/mol
Exact Mass1108.72
IUPAC Nametert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESC=CCCC(=O)C(OC(C)=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C[C@@H]1OCCCCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C
InChIInChI=1S/C35H55NO8.C28H45NO6/c1-9-10-17-27(38)32(43-23(3)37)24-16-14-12-11-13-15-18-42-22(2)25(20-29(40)44-34(4,5)6)33(41)36-21-26-30(35(26,7)8)31(36)28(39)19-24;1-18-20(15-23(32)35-27(2,3)4)26(33)29-16-21-24(28(21,5)6)25(29)22(31)14-19(17-30)12-10-8-7-9-11-13-34-18/h9,22,24-26,30-32H,1,10-21H2,2-8H3;17-21,24-25H,7-16H2,1-6H3/t22-,24+,25-,26-,30-,31+,32?;18-,19+,20-,21-,24-,25+/m00/s1
InChIKeyFVVCWCWVMFNGAZ-TVAQNMTNSA-N
XLogP9.97
TPSA206.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.49
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (CID 158157123) is tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is C=CCCC(=O)C(OC(C)=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C[C@@H]1OCCCCCCC[C@@H](C=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)OC(C)(C)C)C3(C)C.
What is the InChIKey of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The InChIKey is FVVCWCWVMFNGAZ-TVAQNMTNSA-N. The full InChI is InChI=1S/C35H55NO8.C28H45NO6/c1-9-10-17-27(38)32(43-23(3)37)24-16-14-12-11-13-15-18-42-22(2)25(20-29(40)44-34(4,5)6)33(41)36-21-26-30(35(26,7)8)31(36)28(39)19-24;1-18-20(15-23(32)35-27(2,3)4)26(33)29-16-21-24(28(21,5)6)25(29)22(31)14-19(17-30)12-10-8-7-9-11-13-34-18/h9,22,24-26,30-32H,1,10-21H2,2-8H3;17-21,24-25H,7-16H2,1-6H3/t22-,24+,25-,26-,30-,31+,32?;18-,19+,20-,21-,24-,25+/m00/s1.
What are the key properties of tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate has a molecular weight of 1109.49 g/mol, XLogP of 9.97, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-acetyloxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is sourced from PubChem (CID 158157123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).