(1S,2S,7S,8S,12R,20R,24R,32R)-11-butyl-33-(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

C40H45N3O6 — CID 10416962

IUPAC(1S,2S,7S,8S,12R,20R,24R,32R)-11-butyl-33-(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
SMILESCCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIInChI=1S/C40H45N3O6/c1-2-3-12-42-13-10-37-29-21-6-8-25(44)33(29)48-35(37)31-23(17-39(37,46)27(42)15-21)24-18-40(47)28-16-22-7-9-26(45)34-30(22)38(40,36(49-34)32(24)41-31)11-14-43(28)19-20-4-5-20/h6-9,20,27-28,35-36,41,44-47H,2-5,10-19H2,1H3/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
InChIKeyQUHICZCAIBKQSC-YAUKWVCOSA-N
MW663.82 g/mol
LogP4.21
Rot. Bonds5

About (1S,2S,7S,8S,12R,20R,24R,32R)-11-butyl-33-(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)-11-butyl-33-(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 10416962) has the molecular formula C40H45N3O6 and a molecular weight of 663.82 g/mol. Its IUPAC name is (1S,2S,7S,8S,12R,20R,24R,32R)-11-butyl-33-(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)-11-butyl-33-(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 CID10416962
Molecular FormulaC40H45N3O6
Molecular Weight663.82 g/mol
Exact Mass663.33
IUPAC Name(1S,2S,7S,8S,12R,20R,24R,32R)-11-butyl-33-(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
SMILESCCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIInChI=1S/C40H45N3O6/c1-2-3-12-42-13-10-37-29-21-6-8-25(44)33(29)48-35(37)31-23(17-39(37,46)27(42)15-21)24-18-40(47)28-16-22-7-9-26(45)34-30(22)38(40,36(49-34)32(24)41-31)11-14-43(28)19-20-4-5-20/h6-9,20,27-28,35-36,41,44-47H,2-5,10-19H2,1H3/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
InChIKeyQUHICZCAIBKQSC-YAUKWVCOSA-N
XLogP4.21
TPSA121.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.82
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1S,2S,7S,8S,12R,20R,24R,32R)-11-butyl-33-(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)-11-butyl-33-(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)-11-butyl-33-(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 10416962) is (1S,2S,7S,8S,12R,20R,24R,32R)-11-butyl-33-(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)-11-butyl-33-(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)-11-butyl-33-(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 CCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5.
What is the InChIKey of (1S,2S,7S,8S,12R,20R,24R,32R)-11-butyl-33-(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 QUHICZCAIBKQSC-YAUKWVCOSA-N. The full InChI is InChI=1S/C40H45N3O6/c1-2-3-12-42-13-10-37-29-21-6-8-25(44)33(29)48-35(37)31-23(17-39(37,46)27(42)15-21)24-18-40(47)28-16-22-7-9-26(45)34-30(22)38(40,36(49-34)32(24)41-31)11-14-43(28)19-20-4-5-20/h6-9,20,27-28,35-36,41,44-47H,2-5,10-19H2,1H3/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1.
What are the key properties of (1S,2S,7S,8S,12R,20R,24R,32R)-11-butyl-33-(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)-11-butyl-33-(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 663.82 g/mol, XLogP of 4.21, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8S,12R,20R,24R,32R)-11-butyl-33-(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 10416962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).