(1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one

C26H32N2O5 — CID 53355368

IUPAC(1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one
SMILESCN1[C@H]2C[C@@H]3[C@@H](CO[C@@]4(C)O[C@@]5(C[C@@H]34)O[C@H](CO)CC5=O)[C@@H]1Cc1c2n(C)c2ccccc12
InChIInChI=1S/C26H32N2O5/c1-25-19(11-26(33-25)23(30)8-14(12-29)32-26)16-9-22-24-17(10-21(27(22)2)18(16)13-31-25)15-6-4-5-7-20(15)28(24)3/h4-7,14,16,18-19,21-22,29H,8-13H2,1-3H3/t14-,16+,18+,19-,21-,22-,25-,26+/m0/s1
InChIKeySIUVLTXMJUQAMG-CLTHQFNZSA-N
MW452.55 g/mol
LogP2.54
Rot. Bonds1

About (1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one

(1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one (PubChem CID 53355368) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one.

Molecular Properties

Compound Name(1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one
PubChem CID53355368
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one
SMILESCN1[C@H]2C[C@@H]3[C@@H](CO[C@@]4(C)O[C@@]5(C[C@@H]34)O[C@H](CO)CC5=O)[C@@H]1Cc1c2n(C)c2ccccc12
InChIInChI=1S/C26H32N2O5/c1-25-19(11-26(33-25)23(30)8-14(12-29)32-26)16-9-22-24-17(10-21(27(22)2)18(16)13-31-25)15-6-4-5-7-20(15)28(24)3/h4-7,14,16,18-19,21-22,29H,8-13H2,1-3H3/t14-,16+,18+,19-,21-,22-,25-,26+/m0/s1
InChIKeySIUVLTXMJUQAMG-CLTHQFNZSA-N
XLogP2.54
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one with MolForge

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Related Compounds

[(1S,12S,13R,16S,17S,18S)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol
CID 163017816
[(1R,2R,5S,13S,16E,17R,18R,19S,25S,26R,28R)-16-ethylidene-5,11,30,39-tetramethyl-4,6-dioxa-11,14,30,39-tetrazaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol
CID 163041143
1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone
CID 162825384
1-[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone
CID 162849765
methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate
CID 15970905
1-[(1S,12S,13R,18R)-7-[(1R)-1-[(1S,12S,13R,16R,17S,18R)-16-hydroxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]ethyl]-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone
CID 163046649
(1S,12S,13R,17S,18R)-20-benzyl-17-ethyl-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol
CID 11796190
(5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one
CID 102045941
3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one
CID 11048684
3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one
CID 101198770
(1,9-dimethyl-1,2,3,4-tetrahydrocarbazol-3-yl)methanol
CID 142650325
CID 11544800
CID 11544800

Frequently Asked Questions

What is the IUPAC name of (1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one?
The IUPAC name of (1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one (CID 53355368) is (1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one.
What is the SMILES notation for (1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one?
The canonical SMILES for (1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one is CN1[C@H]2C[C@@H]3[C@@H](CO[C@@]4(C)O[C@@]5(C[C@@H]34)O[C@H](CO)CC5=O)[C@@H]1Cc1c2n(C)c2ccccc12.
What is the InChIKey of (1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one?
The InChIKey is SIUVLTXMJUQAMG-CLTHQFNZSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-25-19(11-26(33-25)23(30)8-14(12-29)32-26)16-9-22-24-17(10-21(27(22)2)18(16)13-31-25)15-6-4-5-7-20(15)28(24)3/h4-7,14,16,18-19,21-22,29H,8-13H2,1-3H3/t14-,16+,18+,19-,21-,22-,25-,26+/m0/s1.
What are the key properties of (1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one?
(1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one has a molecular weight of 452.55 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one is sourced from PubChem (CID 53355368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).