2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile

C28H27N3O3 — CID 10718506

IUPAC2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile
SMILESC=CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(CC#N)cc4c2C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C28H27N3O3/c1-2-3-11-31-12-9-27-23-17-5-7-21(32)25(23)34-26(27)24-19(15-28(27,33)22(31)14-17)18-13-16(8-10-29)4-6-20(18)30-24/h2,4-7,13,22,26,30,32-33H,1,3,8-9,11-12,14-15H2/t22-,26+,27+,28-/m1/s1
InChIKeyDVOVRRGUKBNSNI-CSZVXOJQSA-N
MW453.54 g/mol
LogP3.80
Rot. Bonds4

About 2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile

2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile (PubChem CID 10718506) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile
PubChem CID10718506
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile
SMILESC=CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(CC#N)cc4c2C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C28H27N3O3/c1-2-3-11-31-12-9-27-23-17-5-7-21(32)25(23)34-26(27)24-19(15-28(27,33)22(31)14-17)18-13-16(8-10-29)4-6-20(18)30-24/h2,4-7,13,22,26,30,32-33H,1,3,8-9,11-12,14-15H2/t22-,26+,27+,28-/m1/s1
InChIKeyDVOVRRGUKBNSNI-CSZVXOJQSA-N
XLogP3.80
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile with MolForge

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Related Compounds

(1S,2S)-22-(cyclopropylmethyl)-7-ethenyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
CID 59925428
22-(cyclopropylmethyl)-7-[(cyclopropylmethylamino)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
CID 20687027
(1S,2S,13R,21R)-22-(2-phenylethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 10458677
(1S,2S,13S,21R)-22-pentyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 46878221
N'-[(1S,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]methanimidamide;dihydrochloride
CID 90479777
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268
2-[(1S,2S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 126479998
2-[(1R,2R,13S,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 6604846
2-[(1S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 100932295
2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 23328402
phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate
CID 15971766

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile?
The IUPAC name of 2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile (CID 10718506) is 2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile?
The canonical SMILES for 2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile is C=CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(CC#N)cc4c2C[C@@]3(O)[C@H]1C5.
What is the InChIKey of 2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile?
The InChIKey is DVOVRRGUKBNSNI-CSZVXOJQSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-2-3-11-31-12-9-27-23-17-5-7-21(32)25(23)34-26(27)24-19(15-28(27,33)22(31)14-17)18-13-16(8-10-29)4-6-20(18)30-24/h2,4-7,13,22,26,30,32-33H,1,3,8-9,11-12,14-15H2/t22-,26+,27+,28-/m1/s1.
What are the key properties of 2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile?
2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile has a molecular weight of 453.54 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile is sourced from PubChem (CID 10718506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).