(1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

C35H58BrN7O8 — CID 163056867

About (1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

(1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (PubChem CID 163056867) has the molecular formula C35H58BrN7O8 and a molecular weight of 784.79 g/mol. Its IUPAC name is (1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.

Molecular Properties

• Compound Name: (1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
• PubChem CID: 163056867
• Molecular Formula: C35H58BrN7O8
• Molecular Weight: 784.79 g/mol
• Exact Mass: 783.35
• IUPAC Name: (1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
• SMILES: CC[C@H](C)[C@@H]1OC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2C[C@H](O)CNN2C(=O)[C@H]2C[C@H](Br)CNN2C1=O
• InChI: InChI=1S/C35H58BrN7O8/c1-9-20(6)28-35(50)51-29(21(7)10-2)34(49)43-26(13-22(36)15-37-43)33(48)42-27(14-23(44)16-38-42)31(46)40(8)25(11-18(3)4)32(47)41-17-19(5)12-24(41)30(45)39-28/h18-29,37-38,44H,9-17H2,1-8H3,(H,39,45)/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28+,29-/m0/s1
• InChIKey: RHDWSWFLIAKXLG-NWAJRQBPSA-N
• XLogP: 0.93
• TPSA: 180.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.79
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?

The IUPAC name of (1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (CID 163056867) is (1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.

What is the SMILES notation for (1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?

The canonical SMILES for (1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is CC[C@H](C)[C@@H]1OC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2C[C@H](O)CNN2C(=O)[C@H]2C[C@H](Br)CNN2C1=O.

What is the InChIKey of (1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?

The InChIKey is RHDWSWFLIAKXLG-NWAJRQBPSA-N. The full InChI is InChI=1S/C35H58BrN7O8/c1-9-20(6)28-35(50)51-29(21(7)10-2)34(49)43-26(13-22(36)15-37-43)33(48)42-27(14-23(44)16-38-42)31(46)40(8)25(11-18(3)4)32(47)41-17-19(5)12-24(41)30(45)39-28/h18-29,37-38,44H,9-17H2,1-8H3,(H,39,45)/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28+,29-/m0/s1.

What are the key properties of (1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?

(1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone has a molecular weight of 784.79 g/mol, XLogP of 0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is sourced from PubChem (CID 163056867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).