(1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol

C33H41NO4 — CID 155283613

IUPAC(1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol
SMILESCC(C)=C[C@H]1O[C@H]2[C@H]3C[C@@]34C(=CC[C@@]3(C)[C@@]4(O)CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)O[C@@H]2C(C)(C)O1
InChIInChI=1S/C33H41NO4/c1-18(2)15-25-37-26-22-17-32(22)24(36-28(26)29(3,4)38-25)12-13-30(5)31(6)19(11-14-33(30,32)35)16-21-20-9-7-8-10-23(20)34-27(21)31/h7-10,12,15,19,22,25-26,28,34-35H,11,13-14,16-17H2,1-6H3/t19-,22+,25-,26-,28-,30+,31+,32-,33-/m0/s1
InChIKeyXTQOWFJVJPKYAR-SRWSKLIASA-N
MW515.69 g/mol
LogP6.31
Rot. Bonds1

About (1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol

(1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol (PubChem CID 155283613) has the molecular formula C33H41NO4 and a molecular weight of 515.69 g/mol. Its IUPAC name is (1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol.

Molecular Properties

Compound Name(1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol
PubChem CID155283613
Molecular FormulaC33H41NO4
Molecular Weight515.69 g/mol
Exact Mass515.30
IUPAC Name(1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol
SMILESCC(C)=C[C@H]1O[C@H]2[C@H]3C[C@@]34C(=CC[C@@]3(C)[C@@]4(O)CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)O[C@@H]2C(C)(C)O1
InChIInChI=1S/C33H41NO4/c1-18(2)15-25-37-26-22-17-32(22)24(36-28(26)29(3,4)38-25)12-13-30(5)31(6)19(11-14-33(30,32)35)16-21-20-9-7-8-10-23(20)34-27(21)31/h7-10,12,15,19,22,25-26,28,34-35H,11,13-14,16-17H2,1-6H3/t19-,22+,25-,26-,28-,30+,31+,32-,33-/m0/s1
InChIKeyXTQOWFJVJPKYAR-SRWSKLIASA-N
XLogP6.31
TPSA63.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol with MolForge

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Related Compounds

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CID 11960063
(1S,13R,22S,23S,25S,26R,28S,31S,36R)-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15),8-pentaen-22-ol
CID 11960149
1,2-dimethyl-7-prop-1-en-2-yl-10-oxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
CID 163049717
(1R,2S,13S,16S,17R,19S,21S,24S,26S)-1,2,23,23-tetramethyl-9-(3-methylbut-2-enyl)-21-(2-methylprop-1-enyl)-20,22,25-trioxa-4-azaheptacyclo[14.12.0.02,13.03,11.05,10.017,26.019,24]octacosa-3(11),5,7,9-tetraene-16,17-diol
CID 155161276
(1S,19S,22R,24S,27S,30S,32S,35R)-22,24-dihydroxy-1,10,10,12,12,29,29,35-octamethyl-27-(2-methylprop-1-enyl)-11,26,28,31-tetraoxa-3-azanonacyclo[17.16.0.02,17.04,16.07,15.09,13.022,35.023,32.025,30]pentatriaconta-2(17),4(16),5,7(15)-tetraen-8-one
CID 129102000
2-(2',15-dihydroxy-17-methoxy-1,20-dimethyl-3'-oxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,17-pentaene-16,5'-oxolane]-2'-yl)propan-2-yl acetate
CID 85384265
(1S,2R,5S,10S,13S)-10-hydroxy-1,2-dimethyl-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-8,15(23),16,18,20-pentaen-7-one
CID 146683213
(1R,2S,13S,16S,17R,19S,20S,22S,25S,27S)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24,27-pentamethyl-9-(3-methylbut-2-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol
CID 155283664
(1R,4S,5R,16R,19R,23S)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 163190134
2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate
CID 163079052
(1S,5S,16R,18S,19S)-18,19-dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 71018929
[(1S,2R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-yl] acetate
CID 163650720

Frequently Asked Questions

What is the IUPAC name of (1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol?
The IUPAC name of (1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol (CID 155283613) is (1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol.
What is the SMILES notation for (1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol?
The canonical SMILES for (1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol is CC(C)=C[C@H]1O[C@H]2[C@H]3C[C@@]34C(=CC[C@@]3(C)[C@@]4(O)CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)O[C@@H]2C(C)(C)O1.
What is the InChIKey of (1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol?
The InChIKey is XTQOWFJVJPKYAR-SRWSKLIASA-N. The full InChI is InChI=1S/C33H41NO4/c1-18(2)15-25-37-26-22-17-32(22)24(36-28(26)29(3,4)38-25)12-13-30(5)31(6)19(11-14-33(30,32)35)16-21-20-9-7-8-10-23(20)34-27(21)31/h7-10,12,15,19,22,25-26,28,34-35H,11,13-14,16-17H2,1-6H3/t19-,22+,25-,26-,28-,30+,31+,32-,33-/m0/s1.
What are the key properties of (1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol?
(1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol has a molecular weight of 515.69 g/mol, XLogP of 6.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol is sourced from PubChem (CID 155283613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).