(1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one

C30H37NO5 — CID 25227416

IUPAC(1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one
SMILESCCCO[C@H]1C[C@H]2Cc3c([nH]c4ccccc34)[C@]2(C)[C@@]2(C)CC=C3O[C@H](C(C)(C)O)C(=O)C=C3[C@]12O
InChIInChI=1S/C30H37NO5/c1-6-13-35-24-15-17-14-19-18-9-7-8-10-21(18)31-25(19)29(17,5)28(4)12-11-23-20(30(24,28)34)16-22(32)26(36-23)27(2,3)33/h7-11,16-17,24,26,31,33-34H,6,12-15H2,1-5H3/t17-,24+,26+,28-,29-,30+/m1/s1
InChIKeyQZAZKUHSYXIWTK-UEOOEMQXSA-N
MW491.63 g/mol
LogP4.49
Rot. Bonds4

About (1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one

(1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one (PubChem CID 25227416) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is (1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one.

Molecular Properties

Compound Name(1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one
PubChem CID25227416
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name(1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one
SMILESCCCO[C@H]1C[C@H]2Cc3c([nH]c4ccccc34)[C@]2(C)[C@@]2(C)CC=C3O[C@H](C(C)(C)O)C(=O)C=C3[C@]12O
InChIInChI=1S/C30H37NO5/c1-6-13-35-24-15-17-14-19-18-9-7-8-10-21(18)31-25(19)29(17,5)28(4)12-11-23-20(30(24,28)34)16-22(32)26(36-23)27(2,3)33/h7-11,16-17,24,26,31,33-34H,6,12-15H2,1-5H3/t17-,24+,26+,28-,29-,30+/m1/s1
InChIKeyQZAZKUHSYXIWTK-UEOOEMQXSA-N
XLogP4.49
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one with MolForge

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Related Compounds

(4R,5S,16R,18S,19S,23R)-18-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 42610431
(1S,4R,5S,16R,18S,19S,23R)-18-[2-(1,3-dioxolan-2-yl)ethoxy]-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 71019060
(4R,5S,18S,19S)-18-[2-(1,3-dioxolan-2-yl)ethoxy]-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 143789699
2-[[(4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]ethyl acetate
CID 42610648
(1S,4R,5S,16R,18S,19S,23R)-18-(2-amino-2-sulfanylethoxy)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 143789829
3-[[(4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]propyl phenyl hydrogen phosphate
CID 42610931
(2,5-dioxopyrrolidin-1-yl) 2-[[(4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]acetate
CID 42610243
2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide
CID 71019053
2-[[(1S,5R,11S,12S)-11-hydroxy-8-(2-methoxyethylimino)-1,2,7-trimethyl-5-propan-2-yloxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl]oxy]-N-(2-methoxyethyl)acetamide
CID 71018977
(1S,5S,16R,18S,19S)-18,19-dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 71018929
[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate
CID 173487944
[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
CID 71018951

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one?
The IUPAC name of (1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one (CID 25227416) is (1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one.
What is the SMILES notation for (1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one?
The canonical SMILES for (1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one is CCCO[C@H]1C[C@H]2Cc3c([nH]c4ccccc34)[C@]2(C)[C@@]2(C)CC=C3O[C@H](C(C)(C)O)C(=O)C=C3[C@]12O.
What is the InChIKey of (1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one?
The InChIKey is QZAZKUHSYXIWTK-UEOOEMQXSA-N. The full InChI is InChI=1S/C30H37NO5/c1-6-13-35-24-15-17-14-19-18-9-7-8-10-21(18)31-25(19)29(17,5)28(4)12-11-23-20(30(24,28)34)16-22(32)26(36-23)27(2,3)33/h7-11,16-17,24,26,31,33-34H,6,12-15H2,1-5H3/t17-,24+,26+,28-,29-,30+/m1/s1.
What are the key properties of (1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one?
(1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one has a molecular weight of 491.63 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-12-propoxy-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17,19,21-hexaen-8-one is sourced from PubChem (CID 25227416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).