(1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one

C25H21NO4 — CID 58782592

IUPAC(1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)c2cc4ccccc4cc2[C@@]3(O)C1C5
InChIInChI=1S/C25H21NO4/c1-26-9-8-24-20-15-6-7-18(27)22(20)30-23(24)21(28)16-10-13-4-2-3-5-14(13)11-17(16)25(24,29)19(26)12-15/h2-7,10-11,19,23,27,29H,8-9,12H2,1H3/t19?,23-,24-,25+/m0/s1
InChIKeyNGVKCYUNWUUEDM-DYZJZLFBSA-N
MW399.45 g/mol
LogP2.89
Rot. Bonds

About (1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one

(1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one (PubChem CID 58782592) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one.

Molecular Properties

Compound Name(1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one
PubChem CID58782592
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name(1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)c2cc4ccccc4cc2[C@@]3(O)C1C5
InChIInChI=1S/C25H21NO4/c1-26-9-8-24-20-15-6-7-18(27)22(20)30-23(24)21(28)16-10-13-4-2-3-5-14(13)11-17(16)25(24,29)19(26)12-15/h2-7,10-11,19,23,27,29H,8-9,12H2,1H3/t19?,23-,24-,25+/m0/s1
InChIKeyNGVKCYUNWUUEDM-DYZJZLFBSA-N
XLogP2.89
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one?
The IUPAC name of (1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one (CID 58782592) is (1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one.
What is the SMILES notation for (1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one?
The canonical SMILES for (1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)c2cc4ccccc4cc2[C@@]3(O)C1C5.
What is the InChIKey of (1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one?
The InChIKey is NGVKCYUNWUUEDM-DYZJZLFBSA-N. The full InChI is InChI=1S/C25H21NO4/c1-26-9-8-24-20-15-6-7-18(27)22(20)30-23(24)21(28)16-10-13-4-2-3-5-14(13)11-17(16)25(24,29)19(26)12-15/h2-7,10-11,19,23,27,29H,8-9,12H2,1H3/t19?,23-,24-,25+/m0/s1.
What are the key properties of (1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one?
(1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one has a molecular weight of 399.45 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one is sourced from PubChem (CID 58782592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).