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

C37H39N5O6 — CID 10349271

IUPAC(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide
SMILES[H]/N=C(\N)N1CC[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/C37H39N5O6/c38-33(39)42-10-8-35-26-18-4-6-22(44)30(26)48-32(35)28-20(14-37(35,46)24(42)12-18)19-13-36(45)23-11-17-3-5-21(43)29-25(17)34(36,31(47-29)27(19)40-28)7-9-41(23)15-16-1-2-16/h3-6,16,23-24,31-32,40,43-46H,1-2,7-15H2,(H3,38,39)/t23-,24-,31+,32+,34+,35+,36-,37-/m1/s1
InChIKeySJJIMQDQSSJWDN-RUCLRZJRSA-N
MW649.75 g/mol
LogP2.31
Rot. Bonds2

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

(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide (PubChem CID 10349271) has the molecular formula C37H39N5O6 and a molecular weight of 649.75 g/mol. Its IUPAC name is (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide.

Molecular Properties

Compound Name(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide
PubChem CID10349271
Molecular FormulaC37H39N5O6
Molecular Weight649.75 g/mol
Exact Mass649.29
IUPAC Name(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide
SMILES[H]/N=C(\N)N1CC[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/C37H39N5O6/c38-33(39)42-10-8-35-26-18-4-6-22(44)30(26)48-32(35)28-20(14-37(35,46)24(42)12-18)19-13-36(45)23-11-17-3-5-21(43)29-25(17)34(36,31(47-29)27(19)40-28)7-9-41(23)15-16-1-2-16/h3-6,16,23-24,31-32,40,43-46H,1-2,7-15H2,(H3,38,39)/t23-,24-,31+,32+,34+,35+,36-,37-/m1/s1
InChIKeySJJIMQDQSSJWDN-RUCLRZJRSA-N
XLogP2.31
TPSA171.52 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 52.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide?
The IUPAC name of (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide (CID 10349271) is (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide.
What is the SMILES notation for (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide?
The canonical SMILES for (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide is [H]/N=C(\N)N1CC[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)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide?
The InChIKey is SJJIMQDQSSJWDN-RUCLRZJRSA-N. The full InChI is InChI=1S/C37H39N5O6/c38-33(39)42-10-8-35-26-18-4-6-22(44)30(26)48-32(35)28-20(14-37(35,46)24(42)12-18)19-13-36(45)23-11-17-3-5-21(43)29-25(17)34(36,31(47-29)27(19)40-28)7-9-41(23)15-16-1-2-16/h3-6,16,23-24,31-32,40,43-46H,1-2,7-15H2,(H3,38,39)/t23-,24-,31+,32+,34+,35+,36-,37-/m1/s1.
What are the key properties of (1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide?
(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-2,7,17,27-tetrahydroxy-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-11-carboximidamide has a molecular weight of 649.75 g/mol, XLogP of 2.31, 2 rotatable bonds, 7 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)-2,7,17,27-tetrahydroxy-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-11-carboximidamide is sourced from PubChem (CID 10349271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).