(1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

C28H37ClN2O5 — CID 90451626

IUPAC(1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
SMILESC/C1=C\C=C\C(C)[C@@]2(O)C[C@@H](CC3CC3(C)C(O)CC(=O)N(C)c3cc(cc(C)c3Cl)C1)OC(=O)N2
InChIInChI=1S/C28H37ClN2O5/c1-16-7-6-8-18(3)28(35)15-21(36-26(34)30-28)12-20-14-27(20,4)23(32)13-24(33)31(5)22-11-19(9-16)10-17(2)25(22)29/h6-8,10-11,18,20-21,23,32,35H,9,12-15H2,1-5H3,(H,30,34)/b8-6+,16-7+/t18?,20?,21-,23?,27?,28+/m1/s1
InChIKeyGRPPBZAVOWRNEJ-KAZYTPGNSA-N
MW517.07 g/mol
LogP4.66
Rot. Bonds

About (1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

(1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (PubChem CID 90451626) has the molecular formula C28H37ClN2O5 and a molecular weight of 517.07 g/mol. Its IUPAC name is (1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

Molecular Properties

Compound Name(1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
PubChem CID90451626
Molecular FormulaC28H37ClN2O5
Molecular Weight517.07 g/mol
Exact Mass516.24
IUPAC Name(1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
SMILESC/C1=C\C=C\C(C)[C@@]2(O)C[C@@H](CC3CC3(C)C(O)CC(=O)N(C)c3cc(cc(C)c3Cl)C1)OC(=O)N2
InChIInChI=1S/C28H37ClN2O5/c1-16-7-6-8-18(3)28(35)15-21(36-26(34)30-28)12-20-14-27(20,4)23(32)13-24(33)31(5)22-11-19(9-16)10-17(2)25(22)29/h6-8,10-11,18,20-21,23,32,35H,9,12-15H2,1-5H3,(H,30,34)/b8-6+,16-7+/t18?,20?,21-,23?,27?,28+/m1/s1
InChIKeyGRPPBZAVOWRNEJ-KAZYTPGNSA-N
XLogP4.66
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.07
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?
The IUPAC name of (1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (CID 90451626) is (1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.
What is the SMILES notation for (1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?
The canonical SMILES for (1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is C/C1=C\C=C\C(C)[C@@]2(O)C[C@@H](CC3CC3(C)C(O)CC(=O)N(C)c3cc(cc(C)c3Cl)C1)OC(=O)N2.
What is the InChIKey of (1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?
The InChIKey is GRPPBZAVOWRNEJ-KAZYTPGNSA-N. The full InChI is InChI=1S/C28H37ClN2O5/c1-16-7-6-8-18(3)28(35)15-21(36-26(34)30-28)12-20-14-27(20,4)23(32)13-24(33)31(5)22-11-19(9-16)10-17(2)25(22)29/h6-8,10-11,18,20-21,23,32,35H,9,12-15H2,1-5H3,(H,30,34)/b8-6+,16-7+/t18?,20?,21-,23?,27?,28+/m1/s1.
What are the key properties of (1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?
(1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione has a molecular weight of 517.07 g/mol, XLogP of 4.66, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16E,18E,21S)-11-chloro-6,21-dihydroxy-5,9,12,16,20-pentamethyl-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is sourced from PubChem (CID 90451626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).