benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate

C48H58NO18P3 — CID 76658669

IUPACbenzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)C2=CC4CC5C(C)(C)OC(CC=C(C)C(=O)NC(C)C(=O)OCc6ccccc6)(C4=O)C25O3)O1
InChIInChI=1S/C48H58NO18P3/c1-27(2)14-13-21-46(9)22-20-34-39(62-46)33(18-17-28(3)4)40-37(41(34)64-69(57,58)67-70(59,60)66-68(54,55)56)38(50)35-24-32-25-36-45(7,8)65-47(42(32)51,48(35,36)63-40)23-19-29(5)43(52)49-30(6)44(53)61-26-31-15-11-10-12-16-31/h10-12,14-17,19-20,22,24,30,32,36H,13,18,21,23,25-26H2,1-9H3,(H,49,52)(H,57,58)(H,59,60)(H2,54,55,56)
InChIKeyCEQLXHDPOJNLDW-UHFFFAOYSA-N
MW1029.90 g/mol
LogP8.40
Rot. Bonds18

About benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate

benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate (PubChem CID 76658669) has the molecular formula C48H58NO18P3 and a molecular weight of 1029.90 g/mol. Its IUPAC name is benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate
PubChem CID76658669
Molecular FormulaC48H58NO18P3
Molecular Weight1029.90 g/mol
Exact Mass1029.29
IUPAC Namebenzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)C2=CC4CC5C(C)(C)OC(CC=C(C)C(=O)NC(C)C(=O)OCc6ccccc6)(C4=O)C25O3)O1
InChIInChI=1S/C48H58NO18P3/c1-27(2)14-13-21-46(9)22-20-34-39(62-46)33(18-17-28(3)4)40-37(41(34)64-69(57,58)67-70(59,60)66-68(54,55)56)38(50)35-24-32-25-36-45(7,8)65-47(42(32)51,48(35,36)63-40)23-19-29(5)43(52)49-30(6)44(53)61-26-31-15-11-10-12-16-31/h10-12,14-17,19-20,22,24,30,32,36H,13,18,21,23,25-26H2,1-9H3,(H,49,52)(H,57,58)(H,59,60)(H2,54,55,56)
InChIKeyCEQLXHDPOJNLDW-UHFFFAOYSA-N
XLogP8.40
TPSA277.05 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.90
LogP ≤ 58.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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 benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate with MolForge

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Related Compounds

benzyl 2-[[(Z)-4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate
CID 58143002
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
(E)-4-[(1S,2S,8S,17S,19S)-12-acetyloxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid
CID 99647345
(E)-4-[12-hydroxy-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),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide
CID 16725080
4-[(2S,8R,17S)-12-hydroxy-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),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
CID 123307604
4-[(1R,2S,8R,17R,19R)-12-hydroxy-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),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
CID 126963722
2,2-diphenylethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate
CID 25134662
(E)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,23-dioxo-3,7,22-trioxahexacyclo[15.5.1.02,15.02,20.04,13.06,11]tricosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enamide
CID 126602555
methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
CID 123255167
methyl (Z)-4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
CID 89409169
(Z)-N-(6-hydroxyhexyl)-4-[12-hydroxy-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),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide
CID 23391902
N-[2-(diethylamino)ethyl]-4-[12-hydroxy-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),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enamide
CID 72594938

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate?
The IUPAC name of benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate (CID 76658669) is benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate.
What is the SMILES notation for benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate?
The canonical SMILES for benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)C2=CC4CC5C(C)(C)OC(CC=C(C)C(=O)NC(C)C(=O)OCc6ccccc6)(C4=O)C25O3)O1.
What is the InChIKey of benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate?
The InChIKey is CEQLXHDPOJNLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58NO18P3/c1-27(2)14-13-21-46(9)22-20-34-39(62-46)33(18-17-28(3)4)40-37(41(34)64-69(57,58)67-70(59,60)66-68(54,55)56)38(50)35-24-32-25-36-45(7,8)65-47(42(32)51,48(35,36)63-40)23-19-29(5)43(52)49-30(6)44(53)61-26-31-15-11-10-12-16-31/h10-12,14-17,19-20,22,24,30,32,36H,13,18,21,23,25-26H2,1-9H3,(H,49,52)(H,57,58)(H,59,60)(H2,54,55,56).
What are the key properties of benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate?
benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate has a molecular weight of 1029.90 g/mol, XLogP of 8.40, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[12-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-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-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]propanoate is sourced from PubChem (CID 76658669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).