[(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate

C44H47N3O8 — CID 15602060

IUPAC[(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate
SMILESCC(=O)O[C@@]12Cc3c([nH]c4c3C[C@@]3(OC(C)=O)[C@H]5Cc6ccc(O)c7c6[C@@]3(CCN5CC3CC3)[C@H]4O7)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C44H47N3O8/c1-21(48)54-43-17-27-28-18-44(55-22(2)49)32-16-26-8-10-30(51)38-34(26)42(44,12-14-47(32)20-24-5-6-24)40(53-38)36(28)45-35(27)39-41(43)11-13-46(19-23-3-4-23)31(43)15-25-7-9-29(50)37(52-39)33(25)41/h7-10,23-24,31-32,39-40,45,50-51H,3-6,11-20H2,1-2H3/t31-,32-,39+,40+,41+,42+,43-,44-/m1/s1
InChIKeyBQTOPTJFSMCLPE-CTHHFRLWSA-N
MW745.87 g/mol
LogP4.97
Rot. Bonds6

About [(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate

[(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate (PubChem CID 15602060) has the molecular formula C44H47N3O8 and a molecular weight of 745.87 g/mol. Its IUPAC name is [(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate
PubChem CID15602060
Molecular FormulaC44H47N3O8
Molecular Weight745.87 g/mol
Exact Mass745.34
IUPAC Name[(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate
SMILESCC(=O)O[C@@]12Cc3c([nH]c4c3C[C@@]3(OC(C)=O)[C@H]5Cc6ccc(O)c7c6[C@@]3(CCN5CC3CC3)[C@H]4O7)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C44H47N3O8/c1-21(48)54-43-17-27-28-18-44(55-22(2)49)32-16-26-8-10-30(51)38-34(26)42(44,12-14-47(32)20-24-5-6-24)40(53-38)36(28)45-35(27)39-41(43)11-13-46(19-23-3-4-23)31(43)15-25-7-9-29(50)37(52-39)33(25)41/h7-10,23-24,31-32,39-40,45,50-51H,3-6,11-20H2,1-2H3/t31-,32-,39+,40+,41+,42+,43-,44-/m1/s1
InChIKeyBQTOPTJFSMCLPE-CTHHFRLWSA-N
XLogP4.97
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.87
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate?
The IUPAC name of [(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate (CID 15602060) is [(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate.
What is the SMILES notation for [(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate?
The canonical SMILES for [(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate is CC(=O)O[C@@]12Cc3c([nH]c4c3C[C@@]3(OC(C)=O)[C@H]5Cc6ccc(O)c7c6[C@@]3(CCN5CC3CC3)[C@H]4O7)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of [(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate?
The InChIKey is BQTOPTJFSMCLPE-CTHHFRLWSA-N. The full InChI is InChI=1S/C44H47N3O8/c1-21(48)54-43-17-27-28-18-44(55-22(2)49)32-16-26-8-10-30(51)38-34(26)42(44,12-14-47(32)20-24-5-6-24)40(53-38)36(28)45-35(27)39-41(43)11-13-46(19-23-3-4-23)31(43)15-25-7-9-29(50)37(52-39)33(25)41/h7-10,23-24,31-32,39-40,45,50-51H,3-6,11-20H2,1-2H3/t31-,32-,39+,40+,41+,42+,43-,44-/m1/s1.
What are the key properties of [(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate?
[(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate has a molecular weight of 745.87 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,7S,8S,12R,20R,24R,32R)-7-acetyloxy-11,33-bis(cyclopropylmethyl)-17,27-dihydroxy-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-2-yl] acetate is sourced from PubChem (CID 15602060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).