(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one

C39H38N2O7 — CID 11679056

IUPAC(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one
SMILESCOc1c(C)cc2c(c1OCc1ccccc1)[C@@H]1C3=Cc4c(O)c(C)c5c(c4[C@H](COCc4ccccc4)N3C(=O)[C@H](C2)N1C)OCO5
InChIInChI=1S/C39H38N2O7/c1-22-15-26-16-29-39(43)41-28(33(40(29)3)31(26)37(35(22)44-4)46-19-25-13-9-6-10-14-25)17-27-32(38-36(47-21-48-38)23(2)34(27)42)30(41)20-45-18-24-11-7-5-8-12-24/h5-15,17,29-30,33,42H,16,18-21H2,1-4H3/t29-,30-,33-/m0/s1
InChIKeyRDJBTBSSDFUIDO-NGCAANIMSA-N
MW646.74 g/mol
LogP6.38
Rot. Bonds8

About (1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one

(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one (PubChem CID 11679056) has the molecular formula C39H38N2O7 and a molecular weight of 646.74 g/mol. Its IUPAC name is (1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one.

Molecular Properties

Compound Name(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one
PubChem CID11679056
Molecular FormulaC39H38N2O7
Molecular Weight646.74 g/mol
Exact Mass646.27
IUPAC Name(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one
SMILESCOc1c(C)cc2c(c1OCc1ccccc1)[C@@H]1C3=Cc4c(O)c(C)c5c(c4[C@H](COCc4ccccc4)N3C(=O)[C@H](C2)N1C)OCO5
InChIInChI=1S/C39H38N2O7/c1-22-15-26-16-29-39(43)41-28(33(40(29)3)31(26)37(35(22)44-4)46-19-25-13-9-6-10-14-25)17-27-32(38-36(47-21-48-38)23(2)34(27)42)30(41)20-45-18-24-11-7-5-8-12-24/h5-15,17,29-30,33,42H,16,18-21H2,1-4H3/t29-,30-,33-/m0/s1
InChIKeyRDJBTBSSDFUIDO-NGCAANIMSA-N
XLogP6.38
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one with MolForge

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Related Compounds

(1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one
CID 173484414
(1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
CID 173484355
(1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione
CID 58025097
2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-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-hexaene-24-carboxylate
CID 11513479
methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate
CID 177399415
[(1S,13R,15R,16R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate
CID 173484357
[(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate
CID 58025098
20-methoxy-6,19-dimethyl-5-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,23-diazahexacyclo[14.6.2.02,14.04,12.07,11.017,22]tetracosa-4,6,11,17(22),18,20-hexaen-21-ol
CID 155217553
(1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-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-hexaene-3,15-dione
CID 91166509
[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 10817165
(1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 10841100
N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide
CID 58025134

Frequently Asked Questions

What is the IUPAC name of (1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one?
The IUPAC name of (1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one (CID 11679056) is (1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one.
What is the SMILES notation for (1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one?
The canonical SMILES for (1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one is COc1c(C)cc2c(c1OCc1ccccc1)[C@@H]1C3=Cc4c(O)c(C)c5c(c4[C@H](COCc4ccccc4)N3C(=O)[C@H](C2)N1C)OCO5.
What is the InChIKey of (1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one?
The InChIKey is RDJBTBSSDFUIDO-NGCAANIMSA-N. The full InChI is InChI=1S/C39H38N2O7/c1-22-15-26-16-29-39(43)41-28(33(40(29)3)31(26)37(35(22)44-4)46-19-25-13-9-6-10-14-25)17-27-32(38-36(47-21-48-38)23(2)34(27)42)30(41)20-45-18-24-11-7-5-8-12-24/h5-15,17,29-30,33,42H,16,18-21H2,1-4H3/t29-,30-,33-/m0/s1.
What are the key properties of (1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one?
(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one has a molecular weight of 646.74 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one is sourced from PubChem (CID 11679056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).