(1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol

C47H49N3O6 — CID 11274203

IUPAC(1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol
SMILESOc1ccc2c3c1O[C@H]1c4c(c5c(n4Cc4ccccc4)[C@@H]4Oc6c(O)ccc7c6[C@@]46CCN(CC4CC4)[C@H](C7)[C@]6(O)C5)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C47H49N3O6/c51-32-12-10-28-18-34-46(53)20-30-31-21-47(54)35-19-29-11-13-33(52)41-37(29)45(47,15-17-49(35)23-27-8-9-27)43(56-41)39(31)50(24-25-4-2-1-3-5-25)38(30)42-44(46,36(28)40(32)55-42)14-16-48(34)22-26-6-7-26/h1-5,10-13,26-27,34-35,42-43,51-54H,6-9,14-24H2/t34-,35-,42+,43+,44+,45+,46-,47-/m1/s1
InChIKeyYFEFMSMEIWBCRN-CLLGMEHYSA-N
MW751.92 g/mol
LogP5.35
Rot. Bonds6

About (1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol

(1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol (PubChem CID 11274203) has the molecular formula C47H49N3O6 and a molecular weight of 751.92 g/mol. Its IUPAC name is (1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol.

Molecular Properties

Compound Name(1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol
PubChem CID11274203
Molecular FormulaC47H49N3O6
Molecular Weight751.92 g/mol
Exact Mass751.36
IUPAC Name(1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol
SMILESOc1ccc2c3c1O[C@H]1c4c(c5c(n4Cc4ccccc4)[C@@H]4Oc6c(O)ccc7c6[C@@]46CCN(CC4CC4)[C@H](C7)[C@]6(O)C5)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C47H49N3O6/c51-32-12-10-28-18-34-46(53)20-30-31-21-47(54)35-19-29-11-13-33(52)41-37(29)45(47,15-17-49(35)23-27-8-9-27)43(56-41)39(31)50(24-25-4-2-1-3-5-25)38(30)42-44(46,36(28)40(32)55-42)14-16-48(34)22-26-6-7-26/h1-5,10-13,26-27,34-35,42-43,51-54H,6-9,14-24H2/t34-,35-,42+,43+,44+,45+,46-,47-/m1/s1
InChIKeyYFEFMSMEIWBCRN-CLLGMEHYSA-N
XLogP5.35
TPSA110.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.92
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol?
The IUPAC name of (1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol (CID 11274203) is (1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol.
What is the SMILES notation for (1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol?
The canonical SMILES for (1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol is Oc1ccc2c3c1O[C@H]1c4c(c5c(n4Cc4ccccc4)[C@@H]4Oc6c(O)ccc7c6[C@@]46CCN(CC4CC4)[C@H](C7)[C@]6(O)C5)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol?
The InChIKey is YFEFMSMEIWBCRN-CLLGMEHYSA-N. The full InChI is InChI=1S/C47H49N3O6/c51-32-12-10-28-18-34-46(53)20-30-31-21-47(54)35-19-29-11-13-33(52)41-37(29)45(47,15-17-49(35)23-27-8-9-27)43(56-41)39(31)50(24-25-4-2-1-3-5-25)38(30)42-44(46,36(28)40(32)55-42)14-16-48(34)22-26-6-7-26/h1-5,10-13,26-27,34-35,42-43,51-54H,6-9,14-24H2/t34-,35-,42+,43+,44+,45+,46-,47-/m1/s1.
What are the key properties of (1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol?
(1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol has a molecular weight of 751.92 g/mol, XLogP of 5.35, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8S,12R,20R,24R,32R)-22-benzyl-11,33-bis(cyclopropylmethyl)-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)-octaene-2,7,17,27-tetrol is sourced from PubChem (CID 11274203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).