(1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

C27H43NO6 — CID 162340911

IUPAC(1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
SMILESC[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)C[C@@]3(O)[C@@H]4[C@H](O)C(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@H]13)[C@]2(C)O
InChIInChI=1S/C27H43NO6/c1-13-4-5-20-26(3,33)21-15(12-28(20)11-13)16-9-17-22(27(16,34)10-19(21)30)24(32)23(31)18-8-14(29)6-7-25(17,18)2/h13-22,24,29-30,32-34H,4-12H2,1-3H3/t13-,14-,15-,16+,17+,18+,19-,20-,21+,22-,24-,25+,26+,27-/m0/s1
InChIKeyGNDFCKYSZIORHG-XASOEYGOSA-N
MW477.64 g/mol
LogP0.94
Rot. Bonds

About (1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

(1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one (PubChem CID 162340911) has the molecular formula C27H43NO6 and a molecular weight of 477.64 g/mol. Its IUPAC name is (1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one.

Molecular Properties

Compound Name(1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
PubChem CID162340911
Molecular FormulaC27H43NO6
Molecular Weight477.64 g/mol
Exact Mass477.31
IUPAC Name(1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
SMILESC[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)C[C@@]3(O)[C@@H]4[C@H](O)C(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@H]13)[C@]2(C)O
InChIInChI=1S/C27H43NO6/c1-13-4-5-20-26(3,33)21-15(12-28(20)11-13)16-9-17-22(27(16,34)10-19(21)30)24(32)23(31)18-8-14(29)6-7-25(17,18)2/h13-22,24,29-30,32-34H,4-12H2,1-3H3/t13-,14-,15-,16+,17+,18+,19-,20-,21+,22-,24-,25+,26+,27-/m0/s1
InChIKeyGNDFCKYSZIORHG-XASOEYGOSA-N
XLogP0.94
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?
The IUPAC name of (1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one (CID 162340911) is (1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one.
What is the SMILES notation for (1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?
The canonical SMILES for (1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one is C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)C[C@@]3(O)[C@@H]4[C@H](O)C(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@H]13)[C@]2(C)O.
What is the InChIKey of (1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?
The InChIKey is GNDFCKYSZIORHG-XASOEYGOSA-N. The full InChI is InChI=1S/C27H43NO6/c1-13-4-5-20-26(3,33)21-15(12-28(20)11-13)16-9-17-22(27(16,34)10-19(21)30)24(32)23(31)18-8-14(29)6-7-25(17,18)2/h13-22,24,29-30,32-34H,4-12H2,1-3H3/t13-,14-,15-,16+,17+,18+,19-,20-,21+,22-,24-,25+,26+,27-/m0/s1.
What are the key properties of (1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?
(1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one has a molecular weight of 477.64 g/mol, XLogP of 0.94, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one is sourced from PubChem (CID 162340911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).