(9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one

C26H27BrN6O2 — CID 176725223

IUPAC(9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one
SMILESCc1cc2cc(n1)-c1cnn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3cc(C)c(Br)cc31)NC2=O
InChIInChI=1S/C26H27BrN6O2/c1-14-6-22-23(10-20(14)27)33-12-16-4-5-17(8-16)13-35-25-19(11-28-32(25)3)21-9-18(7-15(2)29-21)24(34)31-26(33)30-22/h6-7,9-11,16-17H,4-5,8,12-13H2,1-3H3,(H,30,31,34)/t16-,17+/m1/s1
InChIKeyHZRTURLAAMTQAL-SJORKVTESA-N
MW535.45 g/mol
LogP5.27
Rot. Bonds

About (9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one

(9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one (PubChem CID 176725223) has the molecular formula C26H27BrN6O2 and a molecular weight of 535.45 g/mol. Its IUPAC name is (9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one.

Molecular Properties

Compound Name(9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one
PubChem CID176725223
Molecular FormulaC26H27BrN6O2
Molecular Weight535.45 g/mol
Exact Mass534.14
IUPAC Name(9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one
SMILESCc1cc2cc(n1)-c1cnn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3cc(C)c(Br)cc31)NC2=O
InChIInChI=1S/C26H27BrN6O2/c1-14-6-22-23(10-20(14)27)33-12-16-4-5-17(8-16)13-35-25-19(11-28-32(25)3)21-9-18(7-15(2)29-21)24(34)31-26(33)30-22/h6-7,9-11,16-17H,4-5,8,12-13H2,1-3H3,(H,30,31,34)/t16-,17+/m1/s1
InChIKeyHZRTURLAAMTQAL-SJORKVTESA-N
XLogP5.27
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one?
The IUPAC name of (9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one (CID 176725223) is (9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one.
What is the SMILES notation for (9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one?
The canonical SMILES for (9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one is Cc1cc2cc(n1)-c1cnn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3cc(C)c(Br)cc31)NC2=O.
What is the InChIKey of (9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one?
The InChIKey is HZRTURLAAMTQAL-SJORKVTESA-N. The full InChI is InChI=1S/C26H27BrN6O2/c1-14-6-22-23(10-20(14)27)33-12-16-4-5-17(8-16)13-35-25-19(11-28-32(25)3)21-9-18(7-15(2)29-21)24(34)31-26(33)30-22/h6-7,9-11,16-17H,4-5,8,12-13H2,1-3H3,(H,30,31,34)/t16-,17+/m1/s1.
What are the key properties of (9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one?
(9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one has a molecular weight of 535.45 g/mol, XLogP of 5.27, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one is sourced from PubChem (CID 176725223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).