(1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol

C27H26N2O3 — CID 46877633

IUPAC(1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol
SMILESOc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C27H26N2O3/c30-20-8-7-17-12-21-27(31)13-18-11-16-3-1-2-4-19(16)28-23(18)25-26(27,22(17)24(20)32-25)9-10-29(21)14-15-5-6-15/h1-4,7-8,11,15,21,25,30-31H,5-6,9-10,12-14H2/t21-,25+,26+,27-/m1/s1
InChIKeyHTYCDZLDBAZXNO-NVSKSXHLSA-N
MW426.52 g/mol
LogP3.64
Rot. Bonds2

About (1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol

(1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol (PubChem CID 46877633) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol.

Molecular Properties

Compound Name(1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol
PubChem CID46877633
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol
SMILESOc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C27H26N2O3/c30-20-8-7-17-12-21-27(31)13-18-11-16-3-1-2-4-19(16)28-23(18)25-26(27,22(17)24(20)32-25)9-10-29(21)14-15-5-6-15/h1-4,7-8,11,15,21,25,30-31H,5-6,9-10,12-14H2/t21-,25+,26+,27-/m1/s1
InChIKeyHTYCDZLDBAZXNO-NVSKSXHLSA-N
XLogP3.64
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol?
The IUPAC name of (1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol (CID 46877633) is (1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol.
What is the SMILES notation for (1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol?
The canonical SMILES for (1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol is Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol?
The InChIKey is HTYCDZLDBAZXNO-NVSKSXHLSA-N. The full InChI is InChI=1S/C27H26N2O3/c30-20-8-7-17-12-21-27(31)13-18-11-16-3-1-2-4-19(16)28-23(18)25-26(27,22(17)24(20)32-25)9-10-29(21)14-15-5-6-15/h1-4,7-8,11,15,21,25,30-31H,5-6,9-10,12-14H2/t21-,25+,26+,27-/m1/s1.
What are the key properties of (1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol?
(1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol has a molecular weight of 426.52 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-2,17-diol is sourced from PubChem (CID 46877633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).