(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid

C25H24N4O6 — CID 12001763

IUPAC(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid
SMILESO=C(O)c1c[nH]n2c(=O)c3c(nc12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIInChI=1S/C25H24N4O6/c30-15-4-3-12-7-16-25(34)8-13-18(27-21-14(23(32)33)9-26-29(21)22(13)31)20-24(25,17(12)19(15)35-20)5-6-28(16)10-11-1-2-11/h3-4,9,11,16,20,26,30,34H,1-2,5-8,10H2,(H,32,33)/t16-,20+,24+,25-/m1/s1
InChIKeyJLRSJYIJBGRXJK-VKHXMUCXSA-N
MW476.49 g/mol
LogP1.13
Rot. Bonds3

About (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid

(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid (PubChem CID 12001763) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid
PubChem CID12001763
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Name(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid
SMILESO=C(O)c1c[nH]n2c(=O)c3c(nc12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIInChI=1S/C25H24N4O6/c30-15-4-3-12-7-16-25(34)8-13-18(27-21-14(23(32)33)9-26-29(21)22(13)31)20-24(25,17(12)19(15)35-20)5-6-28(16)10-11-1-2-11/h3-4,9,11,16,20,26,30,34H,1-2,5-8,10H2,(H,32,33)/t16-,20+,24+,25-/m1/s1
InChIKeyJLRSJYIJBGRXJK-VKHXMUCXSA-N
XLogP1.13
TPSA140.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid with MolForge

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Related Compounds

ethyl 5-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 129014985
(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,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
(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,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
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(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
(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
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 112756119

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid?
The IUPAC name of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid (CID 12001763) is (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid.
What is the SMILES notation for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid?
The canonical SMILES for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid is O=C(O)c1c[nH]n2c(=O)c3c(nc12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3.
What is the InChIKey of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid?
The InChIKey is JLRSJYIJBGRXJK-VKHXMUCXSA-N. The full InChI is InChI=1S/C25H24N4O6/c30-15-4-3-12-7-16-25(34)8-13-18(27-21-14(23(32)33)9-26-29(21)22(13)31)20-24(25,17(12)19(15)35-20)5-6-28(16)10-11-1-2-11/h3-4,9,11,16,20,26,30,34H,1-2,5-8,10H2,(H,32,33)/t16-,20+,24+,25-/m1/s1.
What are the key properties of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid?
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid has a molecular weight of 476.49 g/mol, XLogP of 1.13, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid is sourced from PubChem (CID 12001763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).