(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

C27H35ClN2O6 — CID 145202565

IUPAC(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
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC[C@@]1(C)C[C@](C)(O1)C1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C27H35ClN2O6/c1-17-8-6-7-10-27(33)15-21(35-24(32)29-27)26(3)16-25(2,36-26)11-9-22(31)30(4)19-13-18(12-17)14-20(34-5)23(19)28/h6-8,13-14,21,33H,9-12,15-16H2,1-5H3,(H,29,32)/b7-6+,17-8+/t21?,25-,26-,27+/m0/s1
InChIKeyCOHQIMMTEMCTDV-MOOFIUACSA-N
MW519.04 g/mol
LogP4.67
Rot. Bonds1

About (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

(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 (PubChem CID 145202565) has the molecular formula C27H35ClN2O6 and a molecular weight of 519.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145202565
Molecular FormulaC27H35ClN2O6
Molecular Weight519.04 g/mol
Exact Mass518.22
IUPAC Name(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
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC[C@@]1(C)C[C@](C)(O1)C1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C27H35ClN2O6/c1-17-8-6-7-10-27(33)15-21(35-24(32)29-27)26(3)16-25(2,36-26)11-9-22(31)30(4)19-13-18(12-17)14-20(34-5)23(19)28/h6-8,13-14,21,33H,9-12,15-16H2,1-5H3,(H,29,32)/b7-6+,17-8+/t21?,25-,26-,27+/m0/s1
InChIKeyCOHQIMMTEMCTDV-MOOFIUACSA-N
XLogP4.67
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.04
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
acetylene;(1S,2R,3S,5S,16E,18E,21R)-11-chloro-21-hydroxy-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;(2S)-2-[methyl(3-methylsulfanylpropanoyl)amino]propanoic acid
CID 143747923
(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
11-chloro-21-hydroxy-12,20-dimethoxy-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 123991447
[(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,3S,5S,16E,18E,21S)-11-chloro-12-methoxy-5,9,16-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
CID 145202568
(2R,3S,5S,16E,18E)-11-chloro-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 144746786
(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
[(1S,2S,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
CID 163580727
(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
(3E,5E)-21-chloro-15,22-dimethoxy-3,15,19-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
CID 166959675

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2cc(c1Cl)N(C)C(=O)CC[C@@]1(C)C[C@](C)(O1)C1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.
What is the InChIKey of (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?
The InChIKey is COHQIMMTEMCTDV-MOOFIUACSA-N. The full InChI is InChI=1S/C27H35ClN2O6/c1-17-8-6-7-10-27(33)15-21(35-24(32)29-27)26(3)16-25(2,36-26)11-9-22(31)30(4)19-13-18(12-17)14-20(34-5)23(19)28/h6-8,13-14,21,33H,9-12,15-16H2,1-5H3,(H,29,32)/b7-6+,17-8+/t21?,25-,26-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 519.04 g/mol, XLogP of 4.67, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145202565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).