[(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C48H71NO10 — CID 44606982

IUPAC[(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](OC)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C48H71NO10/c1-13-14-20-33(5)45-36(8)43(52)35(7)28-30(2)27-34(6)42(51)32(4)25-26-38(29-39(56-12)31(3)21-18-19-24-40(50)58-45)57-46(54)44(53)41(37-22-16-15-17-23-37)49-47(55)59-48(9,10)11/h13-27,31-36,38-39,41-45,51-53H,1,28-29H2,2-12H3,(H,49,55)/b20-14-,21-18+,24-19-,26-25-,30-27-/t31-,32+,33+,34+,35+,36+,38-,39+,41+,42+,43-,44-,45+/m1/s1
InChIKeyIIVNHURTGWMJCU-APSGFJGHSA-N
MW822.09 g/mol
LogP8.14
Rot. Bonds9

About [(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 44606982) has the molecular formula C48H71NO10 and a molecular weight of 822.09 g/mol. Its IUPAC name is [(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID44606982
Molecular FormulaC48H71NO10
Molecular Weight822.09 g/mol
Exact Mass821.51
IUPAC Name[(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](OC)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C48H71NO10/c1-13-14-20-33(5)45-36(8)43(52)35(7)28-30(2)27-34(6)42(51)32(4)25-26-38(29-39(56-12)31(3)21-18-19-24-40(50)58-45)57-46(54)44(53)41(37-22-16-15-17-23-37)49-47(55)59-48(9,10)11/h13-27,31-36,38-39,41-45,51-53H,1,28-29H2,2-12H3,(H,49,55)/b20-14-,21-18+,24-19-,26-25-,30-27-/t31-,32+,33+,34+,35+,36+,38-,39+,41+,42+,43-,44-,45+/m1/s1
InChIKeyIIVNHURTGWMJCU-APSGFJGHSA-N
XLogP8.14
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.09
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

(22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate
CID 123976743
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
(1,2,4,9-tetrahydroxy-10,14,17-trimethyl-11,12-dioxo-6-oxatricyclo[11.3.1.04,7]heptadecan-15-yl) 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 90787060
oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate
CID 44579873
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
(1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate
CID 157326736
tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
CID 45073699
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281

Frequently Asked Questions

What is the IUPAC name of [(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 44606982) is [(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](OC)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O)[C@@H]1C.
What is the InChIKey of [(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is IIVNHURTGWMJCU-APSGFJGHSA-N. The full InChI is InChI=1S/C48H71NO10/c1-13-14-20-33(5)45-36(8)43(52)35(7)28-30(2)27-34(6)42(51)32(4)25-26-38(29-39(56-12)31(3)21-18-19-24-40(50)58-45)57-46(54)44(53)41(37-22-16-15-17-23-37)49-47(55)59-48(9,10)11/h13-27,31-36,38-39,41-45,51-53H,1,28-29H2,2-12H3,(H,49,55)/b20-14-,21-18+,24-19-,26-25-,30-27-/t31-,32+,33+,34+,35+,36+,38-,39+,41+,42+,43-,44-,45+/m1/s1.
What are the key properties of [(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 822.09 g/mol, XLogP of 8.14, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 44606982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).