(3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione

C26H35ClN2O6 — CID 142312053

IUPAC(3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC(C)CC(O)CC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C26H35ClN2O6/c1-16-7-5-6-8-26(33)15-20(35-25(32)28-26)14-19(30)10-17(2)11-23(31)29(3)21-12-18(9-16)13-22(34-4)24(21)27/h5-7,12-13,17,19-20,30,33H,8-11,14-15H2,1-4H3,(H,28,32)/b6-5+,16-7+/t17?,19?,20?,26-/m1/s1
InChIKeyDMSABLSHVXTIOS-DWWOJGTMSA-N
MW507.03 g/mol
LogP4.11
Rot. Bonds1

About (3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione

(3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione (PubChem CID 142312053) has the molecular formula C26H35ClN2O6 and a molecular weight of 507.03 g/mol. Its IUPAC name is (3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione.

Molecular Properties

Compound Name(3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
PubChem CID142312053
Molecular FormulaC26H35ClN2O6
Molecular Weight507.03 g/mol
Exact Mass506.22
IUPAC Name(3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC(C)CC(O)CC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C26H35ClN2O6/c1-16-7-5-6-8-26(33)15-20(35-25(32)28-26)14-19(30)10-17(2)11-23(31)29(3)21-12-18(9-16)13-22(34-4)24(21)27/h5-7,12-13,17,19-20,30,33H,8-11,14-15H2,1-4H3,(H,28,32)/b6-5+,16-7+/t17?,19?,20?,26-/m1/s1
InChIKeyDMSABLSHVXTIOS-DWWOJGTMSA-N
XLogP4.11
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione with MolForge

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Related Compounds

(3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
CID 139458179
(2S,4S,15E,17E,20R)-10-chloro-20-hydroxy-11-methoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione
CID 145202565
(2S)-2-[4-aminobutanoyl(methyl)amino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane
CID 142312065
(2S)-2-[(4-amino-3-bromobenzoyl)-methylamino]propanoic acid;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-9,16-dimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 142312078
[(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl(3-sulfanylpropanoyl)amino]acetate
CID 144713691
(1S,2R,3R,5R,15E,17E,19R,20S)-10-chloro-19,20-dihydroxy-11-methoxy-2,8,15,26-tetramethyl-4,23-dioxa-8,21-diazatetracyclo[18.3.1.13,5.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione
CID 170440274
(3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
CID 5373233
(3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
CID 24883885
(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 139315415
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 163685714
(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-5,20-dihydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaene-7,22-dione
CID 145360516
acetaldehyde;(16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-6,9,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione;chloromethane;(2S)-2-[3-[1-[cyclohexylmethyl(methyl)amino]-1,4-dioxobutan-2-yl]sulfanylpropanoyl-methylamino]propanoic acid;ethane;methane
CID 142312029

Frequently Asked Questions

What is the IUPAC name of (3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
The IUPAC name of (3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione (CID 142312053) is (3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione.
What is the SMILES notation for (3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
The canonical SMILES for (3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione is COc1cc2cc(c1Cl)N(C)C(=O)CC(C)CC(O)CC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.
What is the InChIKey of (3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
The InChIKey is DMSABLSHVXTIOS-DWWOJGTMSA-N. The full InChI is InChI=1S/C26H35ClN2O6/c1-16-7-5-6-8-26(33)15-20(35-25(32)28-26)14-19(30)10-17(2)11-23(31)29(3)21-12-18(9-16)13-22(34-4)24(21)27/h5-7,12-13,17,19-20,30,33H,8-11,14-15H2,1-4H3,(H,28,32)/b6-5+,16-7+/t17?,19?,20?,26-/m1/s1.
What are the key properties of (3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
(3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione has a molecular weight of 507.03 g/mol, XLogP of 4.11, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,8R)-21-chloro-8,14-dihydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione is sourced from PubChem (CID 142312053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).