(14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one

C37H51NO3 — CID 164611478

IUPAC(14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one
SMILESC[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](Cc5cc6ccccc6nc5C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C37H51NO3/c1-22(13-16-30(39)34(4,5)41)25-17-18-35(6)29-15-14-26-27(37(29,8)31(40)21-36(25,35)7)20-24-19-23-11-9-10-12-28(23)38-32(24)33(26,2)3/h9-12,14,19,22,25,27,29-30,39,41H,13,15-18,20-21H2,1-8H3/t22-,25-,27-,29+,30-,35+,36-,37+/m1/s1
InChIKeyRIMQSEABDBMQFP-UOPQYAAOSA-N
MW557.82 g/mol
LogP7.58
Rot. Bonds5

About (14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one

(14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one (PubChem CID 164611478) has the molecular formula C37H51NO3 and a molecular weight of 557.82 g/mol. Its IUPAC name is (14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one.

Molecular Properties

Compound Name(14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one
PubChem CID164611478
Molecular FormulaC37H51NO3
Molecular Weight557.82 g/mol
Exact Mass557.39
IUPAC Name(14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one
SMILESC[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](Cc5cc6ccccc6nc5C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C37H51NO3/c1-22(13-16-30(39)34(4,5)41)25-17-18-35(6)29-15-14-26-27(37(29,8)31(40)21-36(25,35)7)20-24-19-23-11-9-10-12-28(23)38-32(24)33(26,2)3/h9-12,14,19,22,25,27,29-30,39,41H,13,15-18,20-21H2,1-8H3/t22-,25-,27-,29+,30-,35+,36-,37+/m1/s1
InChIKeyRIMQSEABDBMQFP-UOPQYAAOSA-N
XLogP7.58
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one?
The IUPAC name of (14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one (CID 164611478) is (14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one.
What is the SMILES notation for (14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one?
The canonical SMILES for (14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one is C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](Cc5cc6ccccc6nc5C4(C)C)[C@]3(C)C(=O)C[C@]12C.
What is the InChIKey of (14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one?
The InChIKey is RIMQSEABDBMQFP-UOPQYAAOSA-N. The full InChI is InChI=1S/C37H51NO3/c1-22(13-16-30(39)34(4,5)41)25-17-18-35(6)29-15-14-26-27(37(29,8)31(40)21-36(25,35)7)20-24-19-23-11-9-10-12-28(23)38-32(24)33(26,2)3/h9-12,14,19,22,25,27,29-30,39,41H,13,15-18,20-21H2,1-8H3/t22-,25-,27-,29+,30-,35+,36-,37+/m1/s1.
What are the key properties of (14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one?
(14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one has a molecular weight of 557.82 g/mol, XLogP of 7.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,15R,18R,19R,22S,23S)-19-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),3,5,7,9,11-hexaen-16-one is sourced from PubChem (CID 164611478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).