(1R,6S,8S,11R,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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

C34H56ClN7O8 — CID 162989880

About (1R,6S,8S,11R,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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 162989880) has the molecular formula C34H56ClN7O8 and a molecular weight of 726.32 g/mol. Its IUPAC name is (1R,6S,8S,11R,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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: 162989880
• Molecular Formula: C34H56ClN7O8
• Molecular Weight: 726.32 g/mol
• Exact Mass: 725.39
• IUPAC Name: (1R,6S,8S,11R,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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: CCC(C)[C@H]1NC(=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](Cl)CNN2C(=O)[C@H](C(C)C)OC1=O
• InChI: InChI=1S/C34H56ClN7O8/c1-9-20(7)27-34(49)50-28(18(4)5)33(48)42-25(12-21(35)14-36-42)32(47)41-26(13-22(43)15-37-41)30(45)39(8)24(10-17(2)3)31(46)40-16-19(6)11-23(40)29(44)38-27/h17-28,36-37,43H,9-16H2,1-8H3,(H,38,44)/t19-,20?,21+,22+,23+,24-,25-,26+,27-,28+/m1/s1
• InChIKey: JXRMWRJPUDCUTI-QPTKRGQISA-N
• XLogP: 0.39
• TPSA: 180.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.32
LogP ≤ 5	0.39
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,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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 162989880) is (1R,6S,8S,11R,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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 CCC(C)[C@H]1NC(=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](Cl)CNN2C(=O)[C@H](C(C)C)OC1=O.

What is the InChIKey of (1R,6S,8S,11R,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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 JXRMWRJPUDCUTI-QPTKRGQISA-N. The full InChI is InChI=1S/C34H56ClN7O8/c1-9-20(7)27-34(49)50-28(18(4)5)33(48)42-25(12-21(35)14-36-42)32(47)41-26(13-22(43)15-37-41)30(45)39(8)24(10-17(2)3)31(46)40-16-19(6)11-23(40)29(44)38-27/h17-28,36-37,43H,9-16H2,1-8H3,(H,38,44)/t19-,20?,21+,22+,23+,24-,25-,26+,27-,28+/m1/s1.

What are the key properties of (1R,6S,8S,11R,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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 726.32 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S,8S,11R,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-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 162989880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).