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

C41H45N3O6 — CID 10372345

IUPAC(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol
SMILESCOc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIInChI=1S/C41H45N3O6/c1-48-27-9-7-23-15-29-41(47)17-25-24-16-40(46)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-2-3-20)36(49-34)32(24)42-33(25)37-39(41,31(23)35(27)50-37)11-13-44(29)19-21-4-5-21/h6-9,20-21,28-29,36-37,42,45-47H,2-5,10-19H2,1H3/t28-,29-,36+,37+,38+,39+,40-,41-/m1/s1
InChIKeyHDKIEIZPXNNDMH-IWRYZOJTSA-N
MW675.83 g/mol
LogP4.13
Rot. Bonds5

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

(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol (PubChem CID 10372345) has the molecular formula C41H45N3O6 and a molecular weight of 675.83 g/mol. Its IUPAC name is (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol.

Molecular Properties

Compound Name(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol
PubChem CID10372345
Molecular FormulaC41H45N3O6
Molecular Weight675.83 g/mol
Exact Mass675.33
IUPAC Name(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol
SMILESCOc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIInChI=1S/C41H45N3O6/c1-48-27-9-7-23-15-29-41(47)17-25-24-16-40(46)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-2-3-20)36(49-34)32(24)42-33(25)37-39(41,31(23)35(27)50-37)11-13-44(29)19-21-4-5-21/h6-9,20-21,28-29,36-37,42,45-47H,2-5,10-19H2,1H3/t28-,29-,36+,37+,38+,39+,40-,41-/m1/s1
InChIKeyHDKIEIZPXNNDMH-IWRYZOJTSA-N
XLogP4.13
TPSA110.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.83
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol?
The IUPAC name of (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol (CID 10372345) is (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol.
What is the SMILES notation for (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol?
The canonical SMILES for (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol is COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4.
What is the InChIKey of (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol?
The InChIKey is HDKIEIZPXNNDMH-IWRYZOJTSA-N. The full InChI is InChI=1S/C41H45N3O6/c1-48-27-9-7-23-15-29-41(47)17-25-24-16-40(46)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-2-3-20)36(49-34)32(24)42-33(25)37-39(41,31(23)35(27)50-37)11-13-44(29)19-21-4-5-21/h6-9,20-21,28-29,36-37,42,45-47H,2-5,10-19H2,1H3/t28-,29-,36+,37+,38+,39+,40-,41-/m1/s1.
What are the key properties of (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol?
(1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol has a molecular weight of 675.83 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 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)-11,33-bis(cyclopropylmethyl)-27-methoxy-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-triol is sourced from PubChem (CID 10372345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).