[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate

C48H67N4O10P — CID 76658615

IUPAC[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)O)C(=O)C2C(NN4CCCCC4)C4CC5C(C)(C)OC(CC=C(C)C(=O)NN6CCCCC6)(C4=O)C25O3)O1
InChIInChI=1S/C48H67N4O10P/c1-29(2)16-15-21-46(8)22-20-33-40(59-46)32(18-17-30(3)4)41-36(42(33)61-63(56,57)58)39(53)37-38(49-51-24-11-9-12-25-51)34-28-35-45(6,7)62-47(43(34)54,48(35,37)60-41)23-19-31(5)44(55)50-52-26-13-10-14-27-52/h16-17,19-20,22,34-35,37-38,49H,9-15,18,21,23-28H2,1-8H3,(H,50,55)(H2,56,57,58)
InChIKeyRTABVGAAANRLHW-UHFFFAOYSA-N
MW891.06 g/mol
LogP7.49
Rot. Bonds13

About [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate

[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate (PubChem CID 76658615) has the molecular formula C48H67N4O10P and a molecular weight of 891.06 g/mol. Its IUPAC name is [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate
PubChem CID76658615
Molecular FormulaC48H67N4O10P
Molecular Weight891.06 g/mol
Exact Mass890.46
IUPAC Name[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)O)C(=O)C2C(NN4CCCCC4)C4CC5C(C)(C)OC(CC=C(C)C(=O)NN6CCCCC6)(C4=O)C25O3)O1
InChIInChI=1S/C48H67N4O10P/c1-29(2)16-15-21-46(8)22-20-33-40(59-46)32(18-17-30(3)4)41-36(42(33)61-63(56,57)58)39(53)37-38(49-51-24-11-9-12-25-51)34-28-35-45(6,7)62-47(43(34)54,48(35,37)60-41)23-19-31(5)44(55)50-52-26-13-10-14-27-52/h16-17,19-20,22,34-35,37-38,49H,9-15,18,21,23-28H2,1-8H3,(H,50,55)(H2,56,57,58)
InChIKeyRTABVGAAANRLHW-UHFFFAOYSA-N
XLogP7.49
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.06
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate with MolForge

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Related Compounds

[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate
CID 58142905
2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide
CID 123671095
benzyl 2-[[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-16-yl]amino]propanoate
CID 76658671
methyl 4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
CID 76658626
12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[(Z)-3-methyl-4-oxo-4-piperidin-1-ylbut-2-enyl]-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione
CID 23391920
[2-[4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-19-yl] dihydrogen phosphate
CID 123170775
methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate
CID 58142956
methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
CID 123746834
(E)-4-[(2S,8S,15S,16S,17S)-12,16-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid
CID 102004805
methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate
CID 78056216
methyl (Z)-4-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
CID 71262517
(2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione
CID 10259263

Frequently Asked Questions

What is the IUPAC name of [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate?
The IUPAC name of [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate (CID 76658615) is [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate.
What is the SMILES notation for [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate?
The canonical SMILES for [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)O)C(=O)C2C(NN4CCCCC4)C4CC5C(C)(C)OC(CC=C(C)C(=O)NN6CCCCC6)(C4=O)C25O3)O1.
What is the InChIKey of [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate?
The InChIKey is RTABVGAAANRLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67N4O10P/c1-29(2)16-15-21-46(8)22-20-33-40(59-46)32(18-17-30(3)4)41-36(42(33)61-63(56,57)58)39(53)37-38(49-51-24-11-9-12-25-51)34-28-35-45(6,7)62-47(43(34)54,48(35,37)60-41)23-19-31(5)44(55)50-52-26-13-10-14-27-52/h16-17,19-20,22,34-35,37-38,49H,9-15,18,21,23-28H2,1-8H3,(H,50,55)(H2,56,57,58).
What are the key properties of [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate?
[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate has a molecular weight of 891.06 g/mol, XLogP of 7.49, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [8,21,21-trimethyl-5-(3-methylbut-2-enyl)-19-[3-methyl-4-oxo-4-(piperidin-1-ylamino)but-2-enyl]-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] dihydrogen phosphate is sourced from PubChem (CID 76658615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).