butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol

C53H74NO11PS4 — CID 139243937

IUPACbutanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol
SMILESCCOP(=O)(OCC)C(C)(C)NCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)S2.O=C(O)CCC(=O)O
InChIInChI=1S/C49H68NO7PS4.C4H6O4/c1-17-56-58(54,57-18-2)49(15,16)50-19-20-55-44-39-27-32(48(12,13)14)28-40(44)62-38-26-31(47(9,10)11)24-36(43(38)53)60-34-22-29(45(3,4)5)21-33(41(34)51)59-35-23-30(46(6,7)8)25-37(61-39)42(35)52;5-3(6)1-2-4(7)8/h21-28,50-53H,17-20H2,1-16H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyWVOZDWIIXMDYBU-UHFFFAOYSA-N
MW1060.41 g/mol
LogP14.82
Rot. Bonds13

About butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol

butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol (PubChem CID 139243937) has the molecular formula C53H74NO11PS4 and a molecular weight of 1060.41 g/mol. Its IUPAC name is butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol.

Molecular Properties

Compound Namebutanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol
PubChem CID139243937
Molecular FormulaC53H74NO11PS4
Molecular Weight1060.41 g/mol
Exact Mass1059.39
IUPAC Namebutanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol
SMILESCCOP(=O)(OCC)C(C)(C)NCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)S2.O=C(O)CCC(=O)O
InChIInChI=1S/C49H68NO7PS4.C4H6O4/c1-17-56-58(54,57-18-2)49(15,16)50-19-20-55-44-39-27-32(48(12,13)14)28-40(44)62-38-26-31(47(9,10)11)24-36(43(38)53)60-34-22-29(45(3,4)5)21-33(41(34)51)59-35-23-30(46(6,7)8)25-37(61-39)42(35)52;5-3(6)1-2-4(7)8/h21-28,50-53H,17-20H2,1-16H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyWVOZDWIIXMDYBU-UHFFFAOYSA-N
XLogP14.82
TPSA192.08 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001060.41
LogP ≤ 514.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol?
The IUPAC name of butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol (CID 139243937) is butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol.
What is the SMILES notation for butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol?
The canonical SMILES for butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol is CCOP(=O)(OCC)C(C)(C)NCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)S2.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol?
The InChIKey is WVOZDWIIXMDYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68NO7PS4.C4H6O4/c1-17-56-58(54,57-18-2)49(15,16)50-19-20-55-44-39-27-32(48(12,13)14)28-40(44)62-38-26-31(47(9,10)11)24-36(43(38)53)60-34-22-29(45(3,4)5)21-33(41(34)51)59-35-23-30(46(6,7)8)25-37(61-39)42(35)52;5-3(6)1-2-4(7)8/h21-28,50-53H,17-20H2,1-16H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol?
butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol has a molecular weight of 1060.41 g/mol, XLogP of 14.82, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;5,11,17,23-tetratert-butyl-28-[2-(2-diethoxyphosphorylpropan-2-ylamino)ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol is sourced from PubChem (CID 139243937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).