acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene

C34H49NO4 — CID 143318215

IUPACacetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene
SMILESC#C.C=C(C)C.CC(C)(OCO)[C@@H]1CCC2C(CC[C@@]3(C)C2C(O)CC2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIInChI=1S/C28H39NO4.C4H8.C2H2/c1-26(2,32-15-30)23-10-9-18-22(33-23)11-12-27(3)24(18)21(31)14-16-13-19-17-7-5-6-8-20(17)29-25(19)28(16,27)4;1-4(2)3;1-2/h5-8,16,18,21-24,29-31H,9-15H2,1-4H3;1H2,2-3H3;1-2H/t16?,18?,21?,22?,23-,24?,27-,28+;;/m0../s1
InChIKeyMVJSYVPVTCCKDG-JLUHJQBRSA-N
MW535.77 g/mol
LogP6.52
Rot. Bonds3

About acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene

acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene (PubChem CID 143318215) has the molecular formula C34H49NO4 and a molecular weight of 535.77 g/mol. Its IUPAC name is acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene.

Molecular Properties

Compound Nameacetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene
PubChem CID143318215
Molecular FormulaC34H49NO4
Molecular Weight535.77 g/mol
Exact Mass535.37
IUPAC Nameacetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene
SMILESC#C.C=C(C)C.CC(C)(OCO)[C@@H]1CCC2C(CC[C@@]3(C)C2C(O)CC2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIInChI=1S/C28H39NO4.C4H8.C2H2/c1-26(2,32-15-30)23-10-9-18-22(33-23)11-12-27(3)24(18)21(31)14-16-13-19-17-7-5-6-8-20(17)29-25(19)28(16,27)4;1-4(2)3;1-2/h5-8,16,18,21-24,29-31H,9-15H2,1-4H3;1H2,2-3H3;1-2H/t16?,18?,21?,22?,23-,24?,27-,28+;;/m0../s1
InChIKeyMVJSYVPVTCCKDG-JLUHJQBRSA-N
XLogP6.52
TPSA74.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene with MolForge

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Related Compounds

2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol
CID 14166138
(1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
CID 97290199
(1S,16S,20S)-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
CID 11960775
2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol
CID 163040478
(1S,12S,15R,16S,17S,20S)-16-(4-hydroxy-4-methylpent-2-enyl)-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
CID 162918405
(1S,5S,18S)-18-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 143789778
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
(1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene
CID 89193336
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,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
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

Frequently Asked Questions

What is the IUPAC name of acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene?
The IUPAC name of acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene (CID 143318215) is acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene.
What is the SMILES notation for acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene?
The canonical SMILES for acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene is C#C.C=C(C)C.CC(C)(OCO)[C@@H]1CCC2C(CC[C@@]3(C)C2C(O)CC2Cc4c([nH]c5ccccc45)[C@@]23C)O1.
What is the InChIKey of acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene?
The InChIKey is MVJSYVPVTCCKDG-JLUHJQBRSA-N. The full InChI is InChI=1S/C28H39NO4.C4H8.C2H2/c1-26(2,32-15-30)23-10-9-18-22(33-23)11-12-27(3)24(18)21(31)14-16-13-19-17-7-5-6-8-20(17)29-25(19)28(16,27)4;1-4(2)3;1-2/h5-8,16,18,21-24,29-31H,9-15H2,1-4H3;1H2,2-3H3;1-2H/t16?,18?,21?,22?,23-,24?,27-,28+;;/m0../s1.
What are the key properties of acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene?
acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene has a molecular weight of 535.77 g/mol, XLogP of 6.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene is sourced from PubChem (CID 143318215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).