(1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione

C27H41NO3 — CID 98345289

IUPAC(1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione
SMILESC[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5CC(=O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O
InChIInChI=1S/C27H41NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15,17-23,25,31H,4-14H2,1-3H3/t15-,17-,18-,19-,20+,21+,22+,23-,25+,26-,27+/m1/s1
InChIKeyHIDAYMRWVVNXAO-UXKZAQSBSA-N
MW427.63 g/mol
LogP4.09
Rot. Bonds

About (1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione

(1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione (PubChem CID 98345289) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is (1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione.

Molecular Properties

Compound Name(1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione
PubChem CID98345289
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name(1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione
SMILESC[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5CC(=O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O
InChIInChI=1S/C27H41NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15,17-23,25,31H,4-14H2,1-3H3/t15-,17-,18-,19-,20+,21+,22+,23-,25+,26-,27+/m1/s1
InChIKeyHIDAYMRWVVNXAO-UXKZAQSBSA-N
XLogP4.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione with MolForge

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Related Compounds

(1R,2S,6S,9S,10S,11S,14S,15S,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione
CID 10342495
(1R,2S,6S,9S,10R,11S,14R,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 12993509
(1S,2R,6R,9R,10R,11S,14R,15R,18R,20R,23S,24R)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 154827818
(1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 98481046
(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one;hydrochloride
CID 24761498
(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-20-chloro-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 98047543
(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one chloride
CID 53352516
[(1R,2S,6S,9S,10S,11S,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate
CID 14240932
[(1R,2S,6S,9S,10S,11R,14S,15S,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate
CID 124746344
[(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate
CID 163068425
(1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 124605114
(1R,2S,6R,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 124894171

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione?
The IUPAC name of (1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione (CID 98345289) is (1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione.
What is the SMILES notation for (1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione?
The canonical SMILES for (1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione is C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5CC(=O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O.
What is the InChIKey of (1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione?
The InChIKey is HIDAYMRWVVNXAO-UXKZAQSBSA-N. The full InChI is InChI=1S/C27H41NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15,17-23,25,31H,4-14H2,1-3H3/t15-,17-,18-,19-,20+,21+,22+,23-,25+,26-,27+/m1/s1.
What are the key properties of (1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione?
(1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione has a molecular weight of 427.63 g/mol, XLogP of 4.09, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione is sourced from PubChem (CID 98345289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).