(5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

C27H30BrNO3 — CID 143789733

About (5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

(5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one (PubChem CID 143789733) has the molecular formula C27H30BrNO3 and a molecular weight of 496.45 g/mol. Its IUPAC name is (5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one.

Molecular Properties

• Compound Name: (5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
• PubChem CID: 143789733
• Molecular Formula: C27H30BrNO3
• Molecular Weight: 496.45 g/mol
• Exact Mass: 495.14
• IUPAC Name: (5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
• SMILES: CC1(C)OC23CCC4(C)C(CCC5Cc6c([nH]c7ccc(Br)cc67)[C@@]54C)C2=CC(=O)C1O3
• InChI: InChI=1S/C27H30BrNO3/c1-24(2)23-21(30)13-19-18-7-5-14-11-17-16-12-15(28)6-8-20(16)29-22(17)26(14,4)25(18,3)9-10-27(19,31-23)32-24/h6,8,12-14,18,23,29H,5,7,9-11H2,1-4H3/t14?,18?,23?,25?,26-,27?/m1/s1
• InChIKey: YNTHBJBZDXUVSL-JQJLKRQGSA-N
• XLogP: 5.97
• TPSA: 51.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.45
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one?

The IUPAC name of (5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one (CID 143789733) is (5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one.

What is the SMILES notation for (5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one?

The canonical SMILES for (5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one is CC1(C)OC23CCC4(C)C(CCC5Cc6c([nH]c7ccc(Br)cc67)[C@@]54C)C2=CC(=O)C1O3.

What is the InChIKey of (5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one?

The InChIKey is YNTHBJBZDXUVSL-JQJLKRQGSA-N. The full InChI is InChI=1S/C27H30BrNO3/c1-24(2)23-21(30)13-19-18-7-5-14-11-17-16-12-15(28)6-8-20(16)29-22(17)26(14,4)25(18,3)9-10-27(19,31-23)32-24/h6,8,12-14,18,23,29H,5,7,9-11H2,1-4H3/t14?,18?,23?,25?,26-,27?/m1/s1.

What are the key properties of (5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one?

(5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one has a molecular weight of 496.45 g/mol, XLogP of 5.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-11-bromo-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one is sourced from PubChem (CID 143789733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).