(3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one

C27H41NO3 — CID 158069972

IUPAC(3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one
SMILESCC1CCC2CC(=O)N(C1)OC1CC3C4CC=C5CC(O)CC[C@]5(C)C4CC[C@]3(C)C21
InChIInChI=1S/C27H41NO3/c1-16-4-5-17-12-24(30)28(15-16)31-23-14-22-20-7-6-18-13-19(29)8-10-26(18,2)21(20)9-11-27(22,3)25(17)23/h6,16-17,19-23,25,29H,4-5,7-15H2,1-3H3/t16?,17?,19?,20?,21?,22?,23?,25?,26-,27-/m0/s1
InChIKeyFLSAZLGPKAPHOH-UZQICLFLSA-N
MW427.63 g/mol
LogP5.11
Rot. Bonds

About (3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one

(3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one (PubChem CID 158069972) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is (3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one.

Molecular Properties

Compound Name(3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one
PubChem CID158069972
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name(3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one
SMILESCC1CCC2CC(=O)N(C1)OC1CC3C4CC=C5CC(O)CC[C@]5(C)C4CC[C@]3(C)C21
InChIInChI=1S/C27H41NO3/c1-16-4-5-17-12-24(30)28(15-16)31-23-14-22-20-7-6-18-13-19(29)8-10-26(18,2)21(20)9-11-27(22,3)25(17)23/h6,16-17,19-23,25,29H,4-5,7-15H2,1-3H3/t16?,17?,19?,20?,21?,22?,23?,25?,26-,27-/m0/s1
InChIKeyFLSAZLGPKAPHOH-UZQICLFLSA-N
XLogP5.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one with MolForge

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Related Compounds

1-[(1R,2R,4R,5'R,6R,7R,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-1'-yl]ethanone
CID 124746058
(1S,2R,7S,10R,11R,14S,15S,16S,17R,20S,23R)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
CID 638273
(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
CID 20849218
1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol
CID 23833543
(1S,2S,4S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 126961509
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 99565786
(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 5321385
(1S,2R,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857934
(1S,2R,4R,5'R,6R,7S,8R,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857928
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol;hydrochloride
CID 23615965
(1S,2S,5'R,6R,7S,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7,16-diol
CID 71216920
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one?
The IUPAC name of (3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one (CID 158069972) is (3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one.
What is the SMILES notation for (3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one?
The canonical SMILES for (3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one is CC1CCC2CC(=O)N(C1)OC1CC3C4CC=C5CC(O)CC[C@]5(C)C4CC[C@]3(C)C21.
What is the InChIKey of (3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one?
The InChIKey is FLSAZLGPKAPHOH-UZQICLFLSA-N. The full InChI is InChI=1S/C27H41NO3/c1-16-4-5-17-12-24(30)28(15-16)31-23-14-22-20-7-6-18-13-19(29)8-10-26(18,2)21(20)9-11-27(22,3)25(17)23/h6,16-17,19-23,25,29H,4-5,7-15H2,1-3H3/t16?,17?,19?,20?,21?,22?,23?,25?,26-,27-/m0/s1.
What are the key properties of (3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one?
(3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one has a molecular weight of 427.63 g/mol, XLogP of 5.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-10-hydroxy-3,7,22-trimethyl-19-oxa-20-azahexacyclo[18.4.2.02,18.03,16.06,15.07,12]hexacos-12-en-26-one is sourced from PubChem (CID 158069972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).