(4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone

C35H41BrN4O6 — CID 163182470

IUPAC(4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone
SMILESC/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@H]2Cc3c(Br)[nH]c4cccc(c34)N2C(=O)[C@H](C)NC(=O)[C@@H](C)C1
InChIInChI=1S/C35H41BrN4O6/c1-18-13-19(2)15-21(4)46-30(42)17-27(23-9-11-24(41)12-10-23)39-34(44)29-16-25-31-26(38-32(25)36)7-6-8-28(31)40(29)35(45)22(5)37-33(43)20(3)14-18/h6-13,19-22,27,29,38,41H,14-17H2,1-5H3,(H,37,43)(H,39,44)/b18-13+/t19-,20-,21-,22-,27+,29+/m0/s1
InChIKeyZQMOEIAJVRLNSS-YODVRUTGSA-N
MW693.64 g/mol
LogP5.59
Rot. Bonds1

About (4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone

(4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone (PubChem CID 163182470) has the molecular formula C35H41BrN4O6 and a molecular weight of 693.64 g/mol. Its IUPAC name is (4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone.

Molecular Properties

Compound Name(4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone
PubChem CID163182470
Molecular FormulaC35H41BrN4O6
Molecular Weight693.64 g/mol
Exact Mass692.22
IUPAC Name(4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone
SMILESC/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@H]2Cc3c(Br)[nH]c4cccc(c34)N2C(=O)[C@H](C)NC(=O)[C@@H](C)C1
InChIInChI=1S/C35H41BrN4O6/c1-18-13-19(2)15-21(4)46-30(42)17-27(23-9-11-24(41)12-10-23)39-34(44)29-16-25-31-26(38-32(25)36)7-6-8-28(31)40(29)35(45)22(5)37-33(43)20(3)14-18/h6-13,19-22,27,29,38,41H,14-17H2,1-5H3,(H,37,43)(H,39,44)/b18-13+/t19-,20-,21-,22-,27+,29+/m0/s1
InChIKeyZQMOEIAJVRLNSS-YODVRUTGSA-N
XLogP5.59
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.64
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone?
The IUPAC name of (4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone (CID 163182470) is (4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone.
What is the SMILES notation for (4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone?
The canonical SMILES for (4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone is C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@H]2Cc3c(Br)[nH]c4cccc(c34)N2C(=O)[C@H](C)NC(=O)[C@@H](C)C1.
What is the InChIKey of (4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone?
The InChIKey is ZQMOEIAJVRLNSS-YODVRUTGSA-N. The full InChI is InChI=1S/C35H41BrN4O6/c1-18-13-19(2)15-21(4)46-30(42)17-27(23-9-11-24(41)12-10-23)39-34(44)29-16-25-31-26(38-32(25)36)7-6-8-28(31)40(29)35(45)22(5)37-33(43)20(3)14-18/h6-13,19-22,27,29,38,41H,14-17H2,1-5H3,(H,37,43)(H,39,44)/b18-13+/t19-,20-,21-,22-,27+,29+/m0/s1.
What are the key properties of (4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone?
(4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone has a molecular weight of 693.64 g/mol, XLogP of 5.59, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9E,11R,13S,17R,20R)-23-bromo-17-(4-hydroxyphenyl)-4,7,9,11,13-pentamethyl-14-oxa-2,5,18,24-tetrazatetracyclo[20.6.1.02,20.025,29]nonacosa-1(28),9,22,25(29),26-pentaene-3,6,15,19-tetrone is sourced from PubChem (CID 163182470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).