(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

C27H42ClNO2 — CID 98047543

IUPAC(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
SMILESC[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](Cl)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O
InChIInChI=1S/C27H42ClNO2/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-29(25)13-15)11-22-19(17)12-24(30)23-10-16(28)8-9-26(22,23)2/h15-23,25,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1
InChIKeyVXTAIQOZSINDOZ-LRCDAWNTSA-N
MW448.09 g/mol
LogP5.13
Rot. Bonds

About (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

(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 (PubChem CID 98047543) has the molecular formula C27H42ClNO2 and a molecular weight of 448.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98047543
Molecular FormulaC27H42ClNO2
Molecular Weight448.09 g/mol
Exact Mass447.29
IUPAC Name(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
SMILESC[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](Cl)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O
InChIInChI=1S/C27H42ClNO2/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-29(25)13-15)11-22-19(17)12-24(30)23-10-16(28)8-9-26(22,23)2/h15-23,25,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1
InChIKeyVXTAIQOZSINDOZ-LRCDAWNTSA-N
XLogP5.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.09
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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]5C[C@@H](Cl)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O.
What is the InChIKey of (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?
The InChIKey is VXTAIQOZSINDOZ-LRCDAWNTSA-N. The full InChI is InChI=1S/C27H42ClNO2/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-29(25)13-15)11-22-19(17)12-24(30)23-10-16(28)8-9-26(22,23)2/h15-23,25,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.09 g/mol, XLogP of 5.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98047543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).