(1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol

C32H41NO3 — CID 11960067

IUPAC(1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol
SMILESC=CC(C)(C)c1ccc2c3c([nH]c2c1)[C@@]1(C)C(CC[C@@]2(O)C4=C[C@@H](O)[C@@H](C(=C)C)OC4CC[C@@]21C)C3
InChIInChI=1S/C32H41NO3/c1-8-29(4,5)19-9-10-21-22-15-20-11-14-32(35)23-17-25(34)27(18(2)3)36-26(23)12-13-30(32,6)31(20,7)28(22)33-24(21)16-19/h8-10,16-17,20,25-27,33-35H,1-2,11-15H2,3-7H3/t20?,25-,26?,27-,30-,31-,32-/m1/s1
InChIKeyXPYLFGPDHCCOLE-CEFGHSMWSA-N
MW487.68 g/mol
LogP6.02
Rot. Bonds3

About (1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol

(1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol (PubChem CID 11960067) has the molecular formula C32H41NO3 and a molecular weight of 487.68 g/mol. Its IUPAC name is (1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol.

Molecular Properties

Compound Name(1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol
PubChem CID11960067
Molecular FormulaC32H41NO3
Molecular Weight487.68 g/mol
Exact Mass487.31
IUPAC Name(1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol
SMILESC=CC(C)(C)c1ccc2c3c([nH]c2c1)[C@@]1(C)C(CC[C@@]2(O)C4=C[C@@H](O)[C@@H](C(=C)C)OC4CC[C@@]21C)C3
InChIInChI=1S/C32H41NO3/c1-8-29(4,5)19-9-10-21-22-15-20-11-14-32(35)23-17-25(34)27(18(2)3)36-26(23)12-13-30(32,6)31(20,7)28(22)33-24(21)16-19/h8-10,16-17,20,25-27,33-35H,1-2,11-15H2,3-7H3/t20?,25-,26?,27-,30-,31-,32-/m1/s1
InChIKeyXPYLFGPDHCCOLE-CEFGHSMWSA-N
XLogP6.02
TPSA65.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,7R,11S,14S)-18-[(E)-3,3-dimethylbut-1-enyl]-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol
CID 11755765
(1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
CID 15160829
[(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
(1S,4R,5S,16S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
CID 134715124
(1S,2R,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19-(3-methylbut-2-enyl)-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaen-8-one
CID 10051826
(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
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
2-[(1S,2R,5R,7R,11R,14S)-11-hydroxy-1,2-dimethyl-8-oxo-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-yl acetate
CID 134146402
9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one
CID 5241924
(2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione
CID 58946290
(1S,4R,5S,16S,19S,23R)-19-hydroxy-11-(3-hydroxy-3-methylbut-1-enyl)-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(13),9,11,20-pentaen-22-one
CID 162968212
(1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one
CID 135044530

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol?
The IUPAC name of (1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol (CID 11960067) is (1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol.
What is the SMILES notation for (1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol?
The canonical SMILES for (1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol is C=CC(C)(C)c1ccc2c3c([nH]c2c1)[C@@]1(C)C(CC[C@@]2(O)C4=C[C@@H](O)[C@@H](C(=C)C)OC4CC[C@@]21C)C3.
What is the InChIKey of (1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol?
The InChIKey is XPYLFGPDHCCOLE-CEFGHSMWSA-N. The full InChI is InChI=1S/C32H41NO3/c1-8-29(4,5)19-9-10-21-22-15-20-11-14-32(35)23-17-25(34)27(18(2)3)36-26(23)12-13-30(32,6)31(20,7)28(22)33-24(21)16-19/h8-10,16-17,20,25-27,33-35H,1-2,11-15H2,3-7H3/t20?,25-,26?,27-,30-,31-,32-/m1/s1.
What are the key properties of (1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol?
(1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol has a molecular weight of 487.68 g/mol, XLogP of 6.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8R,11S)-1,2-dimethyl-20-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaene-8,11-diol is sourced from PubChem (CID 11960067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).