(1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

C28H46NO2+ — CID 11947436

About (1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

(1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one (PubChem CID 11947436) has the molecular formula C28H46NO2+ and a molecular weight of 428.68 g/mol. Its IUPAC name is (1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one.

Molecular Properties

• Compound Name: (1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
• PubChem CID: 11947436
• Molecular Formula: C28H46NO2+
• Molecular Weight: 428.68 g/mol
• Exact Mass: 428.35
• IUPAC Name: (1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
• SMILES: C[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@H]3CC[C@@H]4[C@H](C[NH+]5C[C@@H](C)CC[C@@H]5[C@@]4(C)O)[C@@H]3C[C@H]12
• InChI: InChI=1S/C28H45NO2/c1-16-9-10-27(3)23-12-19-18(20(23)13-25(30)24(27)11-16)6-7-22-21(19)15-29-14-17(2)5-8-26(29)28(22,4)31/h16-24,26,31H,5-15H2,1-4H3/p+1/t16-,17-,18-,19+,20-,21+,22+,23+,24+,26+,27+,28-/m0/s1
• InChIKey: YSOKTNCRCPDOCA-NFRWQEDTSA-O
• XLogP: 3.74
• TPSA: 41.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.68
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?

The IUPAC name of (1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one (CID 11947436) is (1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one.

What is the SMILES notation for (1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?

The canonical SMILES for (1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one is C[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@H]3CC[C@@H]4[C@H](C[NH+]5C[C@@H](C)CC[C@@H]5[C@@]4(C)O)[C@@H]3C[C@H]12.

What is the InChIKey of (1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?

The InChIKey is YSOKTNCRCPDOCA-NFRWQEDTSA-O. The full InChI is InChI=1S/C28H45NO2/c1-16-9-10-27(3)23-12-19-18(20(23)13-25(30)24(27)11-16)6-7-22-21(19)15-29-14-17(2)5-8-26(29)28(22,4)31/h16-24,26,31H,5-15H2,1-4H3/p+1/t16-,17-,18-,19+,20-,21+,22+,23+,24+,26+,27+,28-/m0/s1.

What are the key properties of (1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?

(1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one has a molecular weight of 428.68 g/mol, XLogP of 3.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one is sourced from PubChem (CID 11947436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).