(2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol

C27H32N8O2 — CID 178007106

IUPAC(2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol
SMILESCc1nn(C)c2c1-c1cc3c(n[nH]c3c(C)n1)-c1ccc3nn([C@@H](C)CO)c(c3c1)CN(C)C[C@H](C)O2
InChIInChI=1S/C27H32N8O2/c1-14(13-36)35-23-12-33(5)11-15(2)37-27-24(16(3)31-34(27)6)22-10-20-25(17(4)28-22)29-30-26(20)18-7-8-21(32-35)19(23)9-18/h7-10,14-15,36H,11-13H2,1-6H3,(H,29,30)/t14-,15-/m0/s1
InChIKeyQDXOYTMBDQRWFV-GJZGRUSLSA-N
MW500.61 g/mol
LogP3.76
Rot. Bonds2

About (2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol

(2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol (PubChem CID 178007106) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is (2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol
PubChem CID178007106
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name(2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol
SMILESCc1nn(C)c2c1-c1cc3c(n[nH]c3c(C)n1)-c1ccc3nn([C@@H](C)CO)c(c3c1)CN(C)C[C@H](C)O2
InChIInChI=1S/C27H32N8O2/c1-14(13-36)35-23-12-33(5)11-15(2)37-27-24(16(3)31-34(27)6)22-10-20-25(17(4)28-22)29-30-26(20)18-7-8-21(32-35)19(23)9-18/h7-10,14-15,36H,11-13H2,1-6H3,(H,29,30)/t14-,15-/m0/s1
InChIKeyQDXOYTMBDQRWFV-GJZGRUSLSA-N
XLogP3.76
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol
CID 178006984
2-[(17E)-15-ethoxy-23-fluoro-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol
CID 177061645
(2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol
CID 172573424
(2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol
CID 172573270
(8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
CID 172572915
ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),17,19,22,25-octaen-15-ol
CID 172572965
2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile
CID 172573686
2-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile
CID 172573207
2-[[(17E)-10-(2,2-difluoroethyl)-13-(1-hydroxypropan-2-yl)-3,5,8,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile
CID 172573882
(2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol
CID 172572976
(8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 172572848
(2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine
CID 172573733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol (CID 178007106) is (2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol is Cc1nn(C)c2c1-c1cc3c(n[nH]c3c(C)n1)-c1ccc3nn([C@@H](C)CO)c(c3c1)CN(C)C[C@H](C)O2.
What is the InChIKey of (2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol?
The InChIKey is QDXOYTMBDQRWFV-GJZGRUSLSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-14(13-36)35-23-12-33(5)11-15(2)37-27-24(16(3)31-34(27)6)22-10-20-25(17(4)28-22)29-30-26(20)18-7-8-21(32-35)19(23)9-18/h7-10,14-15,36H,11-13H2,1-6H3,(H,29,30)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol?
(2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol has a molecular weight of 500.61 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol is sourced from PubChem (CID 178007106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).