[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate

C30H41N3O5 — CID 59809805

IUPAC[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate
SMILESCCCCn1ncc2c1C=C1CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@H]3OC(C)=N[C@]34C(=O)COC(C)=O)[C@@]1(C)C2
InChIInChI=1S/C30H41N3O5/c1-6-7-10-33-23-11-20-8-9-21-22-12-26-30(32-17(2)38-26,25(36)16-37-18(3)34)29(22,5)14-24(35)27(21)28(20,4)13-19(23)15-31-33/h11,15,21-22,24,26-27,35H,6-10,12-14,16H2,1-5H3/t21-,22-,24-,26+,27+,28-,29-,30+/m0/s1
InChIKeyWSEPLXFOHNKFQV-WUCWLWNRSA-N
MW523.67 g/mol
LogP4.13
Rot. Bonds6

About [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate

[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate (PubChem CID 59809805) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate
PubChem CID59809805
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Name[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate
SMILESCCCCn1ncc2c1C=C1CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@H]3OC(C)=N[C@]34C(=O)COC(C)=O)[C@@]1(C)C2
InChIInChI=1S/C30H41N3O5/c1-6-7-10-33-23-11-20-8-9-21-22-12-26-30(32-17(2)38-26,25(36)16-37-18(3)34)29(22,5)14-24(35)27(21)28(20,4)13-19(23)15-31-33/h11,15,21-22,24,26-27,35H,6-10,12-14,16H2,1-5H3/t21-,22-,24-,26+,27+,28-,29-,30+/m0/s1
InChIKeyWSEPLXFOHNKFQV-WUCWLWNRSA-N
XLogP4.13
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate
CID 70971194
[2-[(1R,2R,4S,8R,9S,11S,12R,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 124864837
[2-[(1S,2S,4R,8R,9S,12R,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 129010212
3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline
CID 158493386
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-8-propanoyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one;methanol
CID 144639260
decanoic acid;(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 174987565
2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone
CID 58600640
butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 87482747
[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 10072906
(1S,2S,4R,9R,11S,12S,13R)-8-acetyl-11-hydroxy-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
CID 46863901
6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid
CID 130293938
1-[(1S,2R,13S,14S,16R,17S,18S,20S)-20-hydroxy-7-(3-hydroxyphenyl)-2,16,17,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propan-1-one
CID 59810285

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate (CID 59809805) is [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate is CCCCn1ncc2c1C=C1CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@H]3OC(C)=N[C@]34C(=O)COC(C)=O)[C@@]1(C)C2.
What is the InChIKey of [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate?
The InChIKey is WSEPLXFOHNKFQV-WUCWLWNRSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-6-7-10-33-23-11-20-8-9-21-22-12-26-30(32-17(2)38-26,25(36)16-37-18(3)34)29(22,5)14-24(35)27(21)28(20,4)13-19(23)15-31-33/h11,15,21-22,24,26-27,35H,6-10,12-14,16H2,1-5H3/t21-,22-,24-,26+,27+,28-,29-,30+/m0/s1.
What are the key properties of [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate?
[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate has a molecular weight of 523.67 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 59809805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).