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

C38H41N3O6 — CID 10508302

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

(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-triol (PubChem CID 10508302) has the molecular formula C38H41N3O6 and a molecular weight of 635.76 g/mol. Its IUPAC name is (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-triol.

Molecular Properties

• Compound Name: (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-triol
• PubChem CID: 10508302
• Molecular Formula: C38H41N3O6
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.30
• IUPAC Name: (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-triol
• SMILES: 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(CCN2C)[C@H]5O4
• InChI: InChI=1S/C38H41N3O6/c1-40-11-9-35-27-19-5-7-23(42)31(27)46-33(35)29-21(15-37(35,43)25(40)13-19)22-16-38(44)26-14-20-6-8-24(45-2)32-28(20)36(38,34(47-32)30(22)39-29)10-12-41(26)17-18-3-4-18/h5-8,18,25-26,33-34,39,42-44H,3-4,9-17H2,1-2H3/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1
• InChIKey: HUWWGEQBJZGBDA-ZQUSMLRHSA-N
• XLogP: 3.35
• TPSA: 110.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-triol?

The IUPAC name of (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-triol (CID 10508302) is (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-triol.

What is the SMILES notation for (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-triol?

The canonical SMILES for (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-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(CCN2C)[C@H]5O4.

What is the InChIKey of (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-triol?

The InChIKey is HUWWGEQBJZGBDA-ZQUSMLRHSA-N. The full InChI is InChI=1S/C38H41N3O6/c1-40-11-9-35-27-19-5-7-23(42)31(27)46-33(35)29-21(15-37(35,43)25(40)13-19)22-16-38(44)26-14-20-6-8-24(45-2)32-28(20)36(38,34(47-32)30(22)39-29)10-12-41(26)17-18-3-4-18/h5-8,18,25-26,33-34,39,42-44H,3-4,9-17H2,1-2H3/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1.

What are the key properties of (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-triol?

(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-triol has a molecular weight of 635.76 g/mol, XLogP of 3.35, 3 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)-33-(cyclopropylmethyl)-27-methoxy-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-2,7,17-triol is sourced from PubChem (CID 10508302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).