(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

C28H28N2O3 — CID 59925428

IUPAC(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
SMILESC=Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)C3O5
InChIInChI=1S/C28H28N2O3/c1-2-15-5-7-20-18(11-15)19-13-28(32)22-12-17-6-8-21(31)25-23(17)27(28,26(33-25)24(19)29-20)9-10-30(22)14-16-3-4-16/h2,5-8,11,16,22,26,29,31-32H,1,3-4,9-10,12-14H2/t22?,26?,27-,28+/m0/s1
InChIKeyURYKFKICKGGHOS-JPYRIWJESA-N
MW440.54 g/mol
LogP4.22
Rot. Bonds3

About (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

(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 (PubChem CID 59925428) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59925428
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name(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
SMILESC=Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)C3O5
InChIInChI=1S/C28H28N2O3/c1-2-15-5-7-20-18(11-15)19-13-28(32)22-12-17-6-8-21(31)25-23(17)27(28,26(33-25)24(19)29-20)9-10-30(22)14-16-3-4-16/h2,5-8,11,16,22,26,29,31-32H,1,3-4,9-10,12-14H2/t22?,26?,27-,28+/m0/s1
InChIKeyURYKFKICKGGHOS-JPYRIWJESA-N
XLogP4.22
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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,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
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
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
(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
(1S,2S,17R,25R)-7-chloro-26-(cyclopropylmethyl)-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 54506972
(1S,2S,10R,18R)-19-(cyclopropylmethyl)-2,13-dihydroxy-11-oxa-6,8,19-triazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraene-5,7-dione
CID 12001847

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)C3O5.
What is the InChIKey of (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?
The InChIKey is URYKFKICKGGHOS-JPYRIWJESA-N. The full InChI is InChI=1S/C28H28N2O3/c1-2-15-5-7-20-18(11-15)19-13-28(32)22-12-17-6-8-21(31)25-23(17)27(28,26(33-25)24(19)29-20)9-10-30(22)14-16-3-4-16/h2,5-8,11,16,22,26,29,31-32H,1,3-4,9-10,12-14H2/t22?,26?,27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.54 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59925428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).