(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol

C28H29N3O3 — CID 90804697

IUPAC(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol
SMILESCc1ccc2nc3c(c(N)c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIInChI=1S/C28H29N3O3/c1-14-2-6-19-17(10-14)23(29)18-12-28(33)21-11-16-5-7-20(32)25-22(16)27(28,26(34-25)24(18)30-19)8-9-31(21)13-15-3-4-15/h2,5-7,10,15,21,26,32-33H,3-4,8-9,11-13H2,1H3,(H2,29,30)/t21-,26+,27+,28-/m1/s1
InChIKeyAEOIGHPSTWEFOH-OZBXUNDUSA-N
MW455.56 g/mol
LogP3.53
Rot. Bonds2

About (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol

(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol (PubChem CID 90804697) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol.

Molecular Properties

Compound Name(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol
PubChem CID90804697
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol
SMILESCc1ccc2nc3c(c(N)c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIInChI=1S/C28H29N3O3/c1-14-2-6-19-17(10-14)23(29)18-12-28(33)21-11-16-5-7-20(32)25-22(16)27(28,26(34-25)24(18)30-19)8-9-31(21)13-15-3-4-15/h2,5-7,10,15,21,26,32-33H,3-4,8-9,11-13H2,1H3,(H2,29,30)/t21-,26+,27+,28-/m1/s1
InChIKeyAEOIGHPSTWEFOH-OZBXUNDUSA-N
XLogP3.53
TPSA91.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol with MolForge

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Related Compounds

(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol
CID 162543064
(1S,22S)-23-(cyclopropylmethyl)-2,17-dihydroxy-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-5-carboxylic acid
CID 59930024
(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
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182
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
(1S,22S)-23-(cyclopropylmethyl)-5,17-dimethoxy-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)-octaen-2-ol
CID 59930070
(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
(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
(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,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol?
The IUPAC name of (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol (CID 90804697) is (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol.
What is the SMILES notation for (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol?
The canonical SMILES for (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol is Cc1ccc2nc3c(c(N)c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5.
What is the InChIKey of (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol?
The InChIKey is AEOIGHPSTWEFOH-OZBXUNDUSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-14-2-6-19-17(10-14)23(29)18-12-28(33)21-11-16-5-7-20(32)25-22(16)27(28,26(34-25)24(18)30-19)8-9-31(21)13-15-3-4-15/h2,5-7,10,15,21,26,32-33H,3-4,8-9,11-13H2,1H3,(H2,29,30)/t21-,26+,27+,28-/m1/s1.
What are the key properties of (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol?
(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol has a molecular weight of 455.56 g/mol, XLogP of 3.53, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol is sourced from PubChem (CID 90804697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).