(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

C27H35ClN2O7 — CID 170440274

IUPAC(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
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H]1O[C@H](C1C)[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](O)/C=C/C=C(\C)C2
InChIInChI=1S/C27H35ClN2O7/c1-14-7-6-8-22(31)27(34)13-21(37-26(33)29-27)16(3)25-15(2)19(36-25)12-23(32)30(4)18-10-17(9-14)11-20(35-5)24(18)28/h6-8,10-11,15-16,19,21-22,25,31,34H,9,12-13H2,1-5H3,(H,29,33)/b8-6+,14-7+/t15?,16-,19-,21+,22-,25-,27+/m1/s1
InChIKeyVQBBVGYPMUKOLU-OJHOLWSVSA-N
MW535.04 g/mol
LogP3.35
Rot. Bonds1

About (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

(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 (PubChem CID 170440274) has the molecular formula C27H35ClN2O7 and a molecular weight of 535.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170440274
Molecular FormulaC27H35ClN2O7
Molecular Weight535.04 g/mol
Exact Mass534.21
IUPAC Name(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
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H]1O[C@H](C1C)[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](O)/C=C/C=C(\C)C2
InChIInChI=1S/C27H35ClN2O7/c1-14-7-6-8-22(31)27(34)13-21(37-26(33)29-27)16(3)25-15(2)19(36-25)12-23(32)30(4)18-10-17(9-14)11-20(35-5)24(18)28/h6-8,10-11,15-16,19,21-22,25,31,34H,9,12-13H2,1-5H3,(H,29,33)/b8-6+,14-7+/t15?,16-,19-,21+,22-,25-,27+/m1/s1
InChIKeyVQBBVGYPMUKOLU-OJHOLWSVSA-N
XLogP3.35
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(16E,18E)-11-chloro-6,21-dihydroxy-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 5358230
(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
[(16E,18E)-11-chloro-20,21-dihydroxy-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-(methylamino)propanoate
CID 144693481
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-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 89115833
(1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione
CID 167077366
[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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] acetate
CID 131881312
[(1S,2R,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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] propanoate
CID 5358486
[(1S,2R,3S,5R,6S,16Z,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-methylpropanoate
CID 158376423
[(2R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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] propanoate
CID 11444948
[(16Z,18Z)-11-chloro-21-hydroxy-12,20-dimethoxy-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] 3-methylbutanoate
CID 6242190

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H]1O[C@H](C1C)[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](O)/C=C/C=C(\C)C2.
What is the InChIKey of (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?
The InChIKey is VQBBVGYPMUKOLU-OJHOLWSVSA-N. The full InChI is InChI=1S/C27H35ClN2O7/c1-14-7-6-8-22(31)27(34)13-21(37-26(33)29-27)16(3)25-15(2)19(36-25)12-23(32)30(4)18-10-17(9-14)11-20(35-5)24(18)28/h6-8,10-11,15-16,19,21-22,25,31,34H,9,12-13H2,1-5H3,(H,29,33)/b8-6+,14-7+/t15?,16-,19-,21+,22-,25-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.04 g/mol, XLogP of 3.35, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170440274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).