(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

C27H30N2O3 — CID 46878221

IUPAC(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
SMILESCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C27H30N2O3/c1-2-3-6-12-29-13-11-26-22-16-9-10-20(30)24(22)32-25(26)23-18(15-27(26,31)21(29)14-16)17-7-4-5-8-19(17)28-23/h4-5,7-10,21,25,28,30-31H,2-3,6,11-15H2,1H3/t21-,25-,26+,27-/m1/s1
InChIKeyYZUKMCNAQHMHIQ-ORZNUPDKSA-N
MW430.55 g/mol
LogP4.35
Rot. Bonds4

About (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

(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 (PubChem CID 46878221) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46878221
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name(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
SMILESCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C27H30N2O3/c1-2-3-6-12-29-13-11-26-22-16-9-10-20(30)24(22)32-25(26)23-18(15-27(26,31)21(29)14-16)17-7-4-5-8-19(17)28-23/h4-5,7-10,21,25,28,30-31H,2-3,6,11-15H2,1H3/t21-,25-,26+,27-/m1/s1
InChIKeyYZUKMCNAQHMHIQ-ORZNUPDKSA-N
XLogP4.35
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-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)-heptaen-2-ol
CID 122633379
N-[(1R,2S,13R,21R)-16-hydroxy-22-methyl-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)-heptaen-2-yl]heptanamide
CID 10994538
N-[(1R,2S,13R)-16-hydroxy-22-methyl-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)-heptaen-2-yl]pentanamide
CID 71456258
N,N'-bis[4-(2-methoxyanilino)butyl]hexane-1,6-diamine;(2S,13R)-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 163858489
(1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-(furan-2-yl)-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)-heptaen-2-ol
CID 46877698
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(1S,2S,17R,25R)-26-(cyclopropylmethyl)-7-methyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene-2,20-diol
CID 54171717
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenyl-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 10505226
(1S,2S,21R,29R)-30-(cyclopropylmethyl)-22-oxa-19,30-diazanonacyclo[21.9.1.01,21.02,29.04,20.05,18.06,11.012,17.027,33]tritriaconta-4(20),5(18),6,8,10,12,14,16,23,25,27(33)-undecaene-2,24-diol
CID 54054449

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.
What is the InChIKey of (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?
The InChIKey is YZUKMCNAQHMHIQ-ORZNUPDKSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-2-3-6-12-29-13-11-26-22-16-9-10-20(30)24(22)32-25(26)23-18(15-27(26,31)21(29)14-16)17-7-4-5-8-19(17)28-23/h4-5,7-10,21,25,28,30-31H,2-3,6,11-15H2,1H3/t21-,25-,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.55 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46878221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).