ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate

C50H61N3O8 — CID 101265675

IUPACethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CCCCC1)[C@H](C5)[C@]4(O)C3)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CCCCC1)[C@H]2O5
InChIInChI=1S/C50H61N3O8/c1-2-59-38(56)27-53-41-32(23-49(57)36-21-30-13-15-34(54)43-39(30)47(49,45(41)60-43)17-19-51(36)25-28-9-5-3-6-10-28)33-24-50(58)37-22-31-14-16-35(55)44-40(31)48(50,46(61-44)42(33)53)18-20-52(37)26-29-11-7-4-8-12-29/h13-16,28-29,36-37,45-46,54-55,57-58H,2-12,17-27H2,1H3/t36-,37-,45+,46+,47+,48+,49-,50-/m1/s1
InChIKeyRXCUPMOKWKTISL-SHSLYZHOSA-N
MW832.05 g/mol
LogP6.20
Rot. Bonds7

About ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate

ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate (PubChem CID 101265675) has the molecular formula C50H61N3O8 and a molecular weight of 832.05 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate
PubChem CID101265675
Molecular FormulaC50H61N3O8
Molecular Weight832.05 g/mol
Exact Mass831.45
IUPAC Nameethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CCCCC1)[C@H](C5)[C@]4(O)C3)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CCCCC1)[C@H]2O5
InChIInChI=1S/C50H61N3O8/c1-2-59-38(56)27-53-41-32(23-49(57)36-21-30-13-15-34(54)43-39(30)47(49,45(41)60-43)17-19-51(36)25-28-9-5-3-6-10-28)33-24-50(58)37-22-31-14-16-35(55)44-40(31)48(50,46(61-44)42(33)53)18-20-52(37)26-29-11-7-4-8-12-29/h13-16,28-29,36-37,45-46,54-55,57-58H,2-12,17-27H2,1H3/t36-,37-,45+,46+,47+,48+,49-,50-/m1/s1
InChIKeyRXCUPMOKWKTISL-SHSLYZHOSA-N
XLogP6.20
TPSA137.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.05
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate?
The IUPAC name of ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate (CID 101265675) is ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate is CCOC(=O)Cn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CCCCC1)[C@H](C5)[C@]4(O)C3)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CCCCC1)[C@H]2O5.
What is the InChIKey of ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate?
The InChIKey is RXCUPMOKWKTISL-SHSLYZHOSA-N. The full InChI is InChI=1S/C50H61N3O8/c1-2-59-38(56)27-53-41-32(23-49(57)36-21-30-13-15-34(54)43-39(30)47(49,45(41)60-43)17-19-51(36)25-28-9-5-3-6-10-28)33-24-50(58)37-22-31-14-16-35(55)44-40(31)48(50,46(61-44)42(33)53)18-20-52(37)26-29-11-7-4-8-12-29/h13-16,28-29,36-37,45-46,54-55,57-58H,2-12,17-27H2,1H3/t36-,37-,45+,46+,47+,48+,49-,50-/m1/s1.
What are the key properties of ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate?
ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate has a molecular weight of 832.05 g/mol, XLogP of 6.20, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclohexylmethyl)-2,7,17,27-tetrahydroxy-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaen-22-yl]acetate is sourced from PubChem (CID 101265675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).