tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate

C30H41NO11S — CID 89200862

IUPACtert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
SMILESC[C@@H]1/C=C\C(=O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(N(OCC(O)CO)C(=O)OC(C)(C)C)cc(OS)c2C(=O)O[C@H]1C
InChIInChI=1S/C30H41NO11S/c1-17-11-12-22(34)26-23(39-30(6,7)40-26)10-8-9-19-13-20(14-24(42-43)25(19)27(35)38-18(17)2)31(37-16-21(33)15-32)28(36)41-29(3,4)5/h8-9,11-14,17-18,21,23,26,32-33,43H,10,15-16H2,1-7H3/b9-8+,12-11-/t17-,18+,21?,23+,26-/m1/s1
InChIKeyYBNSVWQVRYXPSB-WWTPLYTCSA-N
MW623.72 g/mol
LogP4.18
Rot. Bonds6

About tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate

tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate (PubChem CID 89200862) has the molecular formula C30H41NO11S and a molecular weight of 623.72 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
PubChem CID89200862
Molecular FormulaC30H41NO11S
Molecular Weight623.72 g/mol
Exact Mass623.24
IUPAC Nametert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
SMILESC[C@@H]1/C=C\C(=O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(N(OCC(O)CO)C(=O)OC(C)(C)C)cc(OS)c2C(=O)O[C@H]1C
InChIInChI=1S/C30H41NO11S/c1-17-11-12-22(34)26-23(39-30(6,7)40-26)10-8-9-19-13-20(14-24(42-43)25(19)27(35)38-18(17)2)31(37-16-21(33)15-32)28(36)41-29(3,4)5/h8-9,11-14,17-18,21,23,26,32-33,43H,10,15-16H2,1-7H3/b9-8+,12-11-/t17-,18+,21?,23+,26-/m1/s1
InChIKeyYBNSVWQVRYXPSB-WWTPLYTCSA-N
XLogP4.18
TPSA150.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
The IUPAC name of tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate (CID 89200862) is tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate.
What is the SMILES notation for tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
The canonical SMILES for tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate is C[C@@H]1/C=C\C(=O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(N(OCC(O)CO)C(=O)OC(C)(C)C)cc(OS)c2C(=O)O[C@H]1C.
What is the InChIKey of tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
The InChIKey is YBNSVWQVRYXPSB-WWTPLYTCSA-N. The full InChI is InChI=1S/C30H41NO11S/c1-17-11-12-22(34)26-23(39-30(6,7)40-26)10-8-9-19-13-20(14-24(42-43)25(19)27(35)38-18(17)2)31(37-16-21(33)15-32)28(36)41-29(3,4)5/h8-9,11-14,17-18,21,23,26,32-33,43H,10,15-16H2,1-7H3/b9-8+,12-11-/t17-,18+,21?,23+,26-/m1/s1.
What are the key properties of tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate has a molecular weight of 623.72 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate is sourced from PubChem (CID 89200862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).