(1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol

C37H39N3O5 — CID 10461299

IUPAC(1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@H]3[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIInChI=1S/C37H39N3O5/c1-39-10-8-35-22-14-20-21-15-37(43)26-13-19-5-7-25(42)32-28(19)36(37,9-11-40(26)16-17-2-3-17)34(45-32)30(21)38-29(20)33(35)44-31-24(41)6-4-18(27(31)35)12-23(22)39/h4-7,17,22-23,26,33-34,38,41-43H,2-3,8-16H2,1H3/t22-,23+,26+,33-,34-,35-,36-,37+/m0/s1
InChIKeyVECXQDCLXMGFFX-NWLHHKGPSA-N
MW605.74 g/mol
LogP3.93
Rot. Bonds2

About (1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol

(1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol (PubChem CID 10461299) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is (1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol.

Molecular Properties

Compound Name(1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol
PubChem CID10461299
Molecular FormulaC37H39N3O5
Molecular Weight605.74 g/mol
Exact Mass605.29
IUPAC Name(1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@H]3[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIInChI=1S/C37H39N3O5/c1-39-10-8-35-22-14-20-21-15-37(43)26-13-19-5-7-25(42)32-28(19)36(37,9-11-40(26)16-17-2-3-17)34(45-32)30(21)38-29(20)33(35)44-31-24(41)6-4-18(27(31)35)12-23(22)39/h4-7,17,22-23,26,33-34,38,41-43H,2-3,8-16H2,1H3/t22-,23+,26+,33-,34-,35-,36-,37+/m0/s1
InChIKeyVECXQDCLXMGFFX-NWLHHKGPSA-N
XLogP3.93
TPSA101.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol?
The IUPAC name of (1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol (CID 10461299) is (1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol.
What is the SMILES notation for (1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol?
The canonical SMILES for (1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@H]3[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,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol?
The InChIKey is VECXQDCLXMGFFX-NWLHHKGPSA-N. The full InChI is InChI=1S/C37H39N3O5/c1-39-10-8-35-22-14-20-21-15-37(43)26-13-19-5-7-25(42)32-28(19)36(37,9-11-40(26)16-17-2-3-17)34(45-32)30(21)38-29(20)33(35)44-31-24(41)6-4-18(27(31)35)12-23(22)39/h4-7,17,22-23,26,33-34,38,41-43H,2-3,8-16H2,1H3/t22-,23+,26+,33-,34-,35-,36-,37+/m0/s1.
What are the key properties of (1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol?
(1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol has a molecular weight of 605.74 g/mol, XLogP of 3.93, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-11-methyl-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-2,17,27-triol is sourced from PubChem (CID 10461299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).