tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C73H100FN2O15P — CID 87468021

IUPACtert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC(C)(C)OC(=O)N(CC(O)c1ccc(O)c(CO)c1)C(C)(C)C.CC(C)(C)OP(=O)(O)OC(C)(C)C.CN1CCC(C2O[C@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)CC1
InChIInChI=1S/C47H52FNO6.C18H29NO5.C8H19O4P/c1-43-24-21-36(50)27-35(43)19-20-37-38-28-41-47(44(38,2)29-39(51)46(37,43)48,55-42(54-41)31-22-25-49(3)26-23-31)40(52)30-53-45(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34;1-17(2,3)19(16(23)24-18(4,5)6)10-15(22)12-7-8-14(21)13(9-12)11-20;1-7(2,3)11-13(9,10)12-8(4,5)6/h4-18,21,24,27,31,37-39,41-42,51H,19-20,22-23,25-26,28-30H2,1-3H3;7-9,15,20-22H,10-11H2,1-6H3;1-6H3,(H,9,10)/t37-,38-,39-,41-,42?,43-,44-,46?,47+;;/m0../s1
InChIKeyNVNRGKWKKIZGFY-BHUDAZAPSA-N
MW1295.57 g/mol
LogP13.04
Rot. Bonds14

About tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 87468021) has the molecular formula C73H100FN2O15P and a molecular weight of 1295.57 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID87468021
Molecular FormulaC73H100FN2O15P
Molecular Weight1295.57 g/mol
Exact Mass1294.68
IUPAC Nametert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC(C)(C)OC(=O)N(CC(O)c1ccc(O)c(CO)c1)C(C)(C)C.CC(C)(C)OP(=O)(O)OC(C)(C)C.CN1CCC(C2O[C@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)CC1
InChIInChI=1S/C47H52FNO6.C18H29NO5.C8H19O4P/c1-43-24-21-36(50)27-35(43)19-20-37-38-28-41-47(44(38,2)29-39(51)46(37,43)48,55-42(54-41)31-22-25-49(3)26-23-31)40(52)30-53-45(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34;1-17(2,3)19(16(23)24-18(4,5)6)10-15(22)12-7-8-14(21)13(9-12)11-20;1-7(2,3)11-13(9,10)12-8(4,5)6/h4-18,21,24,27,31,37-39,41-42,51H,19-20,22-23,25-26,28-30H2,1-3H3;7-9,15,20-22H,10-11H2,1-6H3;1-6H3,(H,9,10)/t37-,38-,39-,41-,42?,43-,44-,46?,47+;;/m0../s1
InChIKeyNVNRGKWKKIZGFY-BHUDAZAPSA-N
XLogP13.04
TPSA231.29 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.57
LogP ≤ 513.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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CID 59445619
CID 59445619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 87468021) is tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC(C)(C)OC(=O)N(CC(O)c1ccc(O)c(CO)c1)C(C)(C)C.CC(C)(C)OP(=O)(O)OC(C)(C)C.CN1CCC(C2O[C@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)CC1.
What is the InChIKey of tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is NVNRGKWKKIZGFY-BHUDAZAPSA-N. The full InChI is InChI=1S/C47H52FNO6.C18H29NO5.C8H19O4P/c1-43-24-21-36(50)27-35(43)19-20-37-38-28-41-47(44(38,2)29-39(51)46(37,43)48,55-42(54-41)31-22-25-49(3)26-23-31)40(52)30-53-45(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34;1-17(2,3)19(16(23)24-18(4,5)6)10-15(22)12-7-8-14(21)13(9-12)11-20;1-7(2,3)11-13(9,10)12-8(4,5)6/h4-18,21,24,27,31,37-39,41-42,51H,19-20,22-23,25-26,28-30H2,1-3H3;7-9,15,20-22H,10-11H2,1-6H3;1-6H3,(H,9,10)/t37-,38-,39-,41-,42?,43-,44-,46?,47+;;/m0../s1.
What are the key properties of tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 1295.57 g/mol, XLogP of 13.04, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 87468021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).