17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol

C42H54N2O4 — CID 121199159

IUPAC17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol
SMILESCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(N)cc(c1O)Cc1cc(N)cc(c1O)C2
InChIInChI=1S/C42H54N2O4/c1-9-11-47-39-29-14-27-23-35(43)21-25(37(27)45)13-26-22-36(44)24-28(38(26)46)15-30-18-34(42(6,7)8)20-32(40(30)48-12-10-2)16-31(39)19-33(17-29)41(3,4)5/h17-24,45-46H,9-16,43-44H2,1-8H3
InChIKeyZKCYPLDUOJPLAI-UHFFFAOYSA-N
MW650.90 g/mol
LogP9.11
Rot. Bonds6

About 17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol

17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol (PubChem CID 121199159) has the molecular formula C42H54N2O4 and a molecular weight of 650.90 g/mol. Its IUPAC name is 17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol.

Molecular Properties

Compound Name17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol
PubChem CID121199159
Molecular FormulaC42H54N2O4
Molecular Weight650.90 g/mol
Exact Mass650.41
IUPAC Name17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol
SMILESCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(N)cc(c1O)Cc1cc(N)cc(c1O)C2
InChIInChI=1S/C42H54N2O4/c1-9-11-47-39-29-14-27-23-35(43)21-25(37(27)45)13-26-22-36(44)24-28(38(26)46)15-30-18-34(42(6,7)8)20-32(40(30)48-12-10-2)16-31(39)19-33(17-29)41(3,4)5/h17-24,45-46H,9-16,43-44H2,1-8H3
InChIKeyZKCYPLDUOJPLAI-UHFFFAOYSA-N
XLogP9.11
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 59.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol with MolForge

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Related Compounds

23-tert-butyl-26,28-dihydroxy-25,27-dipropoxypentacyclo[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-5,11,17-tricarbaldehyde
CID 102573865
5,11,17-tritert-butyl-23-propoxypentacyclo[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-25,26,27,28-tetrol
CID 102278918
5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)pentacyclo[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 102046932
5,11,17,23-tetratert-butyl-26,28-bis(3-hydroxypropoxy)pentacyclo[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-25,27-diol
CID 57393034
11,17,23-tritert-butyl-4-methyl-5-propan-2-yl-26,27,28-tripropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol
CID 14764017
11,23-diamino-5,17-ditert-butyl-26,28-bis(phenylmethoxy)pentacyclo[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-25,27-diol
CID 101407138
5,11,17,23-tetratert-butyl-26,28-bis[2-(diethylamino)ethoxy]pentacyclo[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-25,27-diol
CID 101015799
26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol
CID 85470956
(15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol
CID 118328506
10,16,22,59-tetratert-butyl-63,64-dipropoxy-3,6,26,29-tetraoxaundecacyclo[29.15.7.78,24.114,18.137,41.148,52.02,43.07,12.020,25.030,35.157,61]tetrahexaconta-1(46),2(43),7,9,11,14(63),15,17,20,22,24,30(35),31,33,37,39,41(55),44,48(54),49,51,57,59,61(64)-tetracosaene-54,55-diol
CID 101336103
26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[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-25,27-diol
CID 10556943
(Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-pentacyclo[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-dodecaenyl]amino]-4-oxobut-2-enoic acid
CID 121199167

Frequently Asked Questions

What is the IUPAC name of 17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol?
The IUPAC name of 17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol (CID 121199159) is 17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol.
What is the SMILES notation for 17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol?
The canonical SMILES for 17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol is CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(N)cc(c1O)Cc1cc(N)cc(c1O)C2.
What is the InChIKey of 17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol?
The InChIKey is ZKCYPLDUOJPLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N2O4/c1-9-11-47-39-29-14-27-23-35(43)21-25(37(27)45)13-26-22-36(44)24-28(38(26)46)15-30-18-34(42(6,7)8)20-32(40(30)48-12-10-2)16-31(39)19-33(17-29)41(3,4)5/h17-24,45-46H,9-16,43-44H2,1-8H3.
What are the key properties of 17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol?
17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol has a molecular weight of 650.90 g/mol, XLogP of 9.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol is sourced from PubChem (CID 121199159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).