[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate

C42H46N4O11S — CID 91162896

IUPAC[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@H](NC(=O)C(C)NC(=O)C=Cc5ccccc5)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
InChIInChI=1S/C42H46N4O11S/c1-19-14-24-15-26-41(51)46-27-16-54-42(52)25(44-40(50)21(3)43-28(48)13-12-23-10-8-7-9-11-23)17-58-39(33(46)32(45(26)5)29(24)34(49)35(19)53-6)31-30(27)38-37(55-18-56-38)20(2)36(31)57-22(4)47/h7-14,21,25-27,32-33,39,41,49,51H,15-18H2,1-6H3,(H,43,48)(H,44,50)/t21?,25-,26-,27-,32+,33?,39+,41-/m0/s1
InChIKeyDAOOSDKAGDRCGR-CZZIIOBISA-N
MW814.91 g/mol
LogP3.36
Rot. Bonds7

About [(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate

[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate (PubChem CID 91162896) has the molecular formula C42H46N4O11S and a molecular weight of 814.91 g/mol. Its IUPAC name is [(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
PubChem CID91162896
Molecular FormulaC42H46N4O11S
Molecular Weight814.91 g/mol
Exact Mass814.29
IUPAC Name[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@H](NC(=O)C(C)NC(=O)C=Cc5ccccc5)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
InChIInChI=1S/C42H46N4O11S/c1-19-14-24-15-26-41(51)46-27-16-54-42(52)25(44-40(50)21(3)43-28(48)13-12-23-10-8-7-9-11-23)17-58-39(33(46)32(45(26)5)29(24)34(49)35(19)53-6)31-30(27)38-37(55-18-56-38)20(2)36(31)57-22(4)47/h7-14,21,25-27,32-33,39,41,49,51H,15-18H2,1-6H3,(H,43,48)(H,44,50)/t21?,25-,26-,27-,32+,33?,39+,41-/m0/s1
InChIKeyDAOOSDKAGDRCGR-CZZIIOBISA-N
XLogP3.36
TPSA185.43 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.91
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate with MolForge

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Related Compounds

[(2R,3S,11S,12S,14R,26R)-26-acetamido-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 173489906
[(1R,2R,3R,11R,12S,14S)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 59744143
[(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 11650819
[(1R,2R,3S,11R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[(2-oxochromene-3-carbonyl)amino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 173471850
[(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 90778425
[(1R,3S,11R,12R,14R,26R)-12-cyano-26-formyloxy-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 173472016
(1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one
CID 58843789
[(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-26-yl] 3-phenylprop-2-enoate
CID 58843754
[(1R,3S,11R,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-26-yl] 3-phenylprop-2-enoate
CID 173497502
[(1R,3S,11S,12R,14R,26R)-26-(2-acetamidopropanoylamino)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 173498294
[(1R,3R,11S,12R,14R,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 89240201
actinium;(1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one
CID 58843788

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?
The IUPAC name of [(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate (CID 91162896) is [(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate.
What is the SMILES notation for [(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?
The canonical SMILES for [(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate is COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@H](NC(=O)C(C)NC(=O)C=Cc5ccccc5)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.
What is the InChIKey of [(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?
The InChIKey is DAOOSDKAGDRCGR-CZZIIOBISA-N. The full InChI is InChI=1S/C42H46N4O11S/c1-19-14-24-15-26-41(51)46-27-16-54-42(52)25(44-40(50)21(3)43-28(48)13-12-23-10-8-7-9-11-23)17-58-39(33(46)32(45(26)5)29(24)34(49)35(19)53-6)31-30(27)38-37(55-18-56-38)20(2)36(31)57-22(4)47/h7-14,21,25-27,32-33,39,41,49,51H,15-18H2,1-6H3,(H,43,48)(H,44,50)/t21?,25-,26-,27-,32+,33?,39+,41-/m0/s1.
What are the key properties of [(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?
[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate has a molecular weight of 814.91 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-26-[2-(3-phenylprop-2-enoylamino)propanoylamino]-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate is sourced from PubChem (CID 91162896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).