(1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol

C56H75N3O7 — CID 163016378

IUPAC(1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol
SMILESCC[C@H]1C[C@H]2C=C[C@@H]1C[C@H](O)CCCN/C(N)=N/C[C@@H]1CC[C@@H]3CCC4(CCCC4)[C@H]1[C@@H]3Oc1cc(ccc1O)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@H]2Cc1cc(O)c(CC(C)C)cc1-4
InChIInChI=1S/C56H75N3O7/c1-5-32-22-35-12-11-34(32)23-40(60)9-8-20-58-55(57)59-30-37-13-10-33-16-19-56(17-6-7-18-56)52(37)54(33)66-48-27-36(14-15-44(48)61)53-46(63)28-43-47(65-53)29-49(64-4)51-42-25-39(21-31(2)3)45(62)26-38(42)24-41(35)50(43)51/h11-12,14-15,25-27,29,31-35,37,40-41,46,52-54,60-63H,5-10,13,16-24,28,30H2,1-4H3,(H3,57,58,59)/t32-,33+,34+,35+,37-,40+,41-,46+,52+,53-,54+/m0/s1
InChIKeyPPRDXOVGIMKGSL-FNPJHPGXSA-N
MW902.23 g/mol
LogP10.06
Rot. Bonds4

About (1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol

(1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol (PubChem CID 163016378) has the molecular formula C56H75N3O7 and a molecular weight of 902.23 g/mol. Its IUPAC name is (1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol.

Molecular Properties

Compound Name(1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol
PubChem CID163016378
Molecular FormulaC56H75N3O7
Molecular Weight902.23 g/mol
Exact Mass901.56
IUPAC Name(1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol
SMILESCC[C@H]1C[C@H]2C=C[C@@H]1C[C@H](O)CCCN/C(N)=N/C[C@@H]1CC[C@@H]3CCC4(CCCC4)[C@H]1[C@@H]3Oc1cc(ccc1O)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@H]2Cc1cc(O)c(CC(C)C)cc1-4
InChIInChI=1S/C56H75N3O7/c1-5-32-22-35-12-11-34(32)23-40(60)9-8-20-58-55(57)59-30-37-13-10-33-16-19-56(17-6-7-18-56)52(37)54(33)66-48-27-36(14-15-44(48)61)53-46(63)28-43-47(65-53)29-49(64-4)51-42-25-39(21-31(2)3)45(62)26-38(42)24-41(35)50(43)51/h11-12,14-15,25-27,29,31-35,37,40-41,46,52-54,60-63H,5-10,13,16-24,28,30H2,1-4H3,(H3,57,58,59)/t32-,33+,34+,35+,37-,40+,41-,46+,52+,53-,54+/m0/s1
InChIKeyPPRDXOVGIMKGSL-FNPJHPGXSA-N
XLogP10.06
TPSA159.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.23
LogP ≤ 510.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol?
The IUPAC name of (1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol (CID 163016378) is (1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol.
What is the SMILES notation for (1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol?
The canonical SMILES for (1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol is CC[C@H]1C[C@H]2C=C[C@@H]1C[C@H](O)CCCN/C(N)=N/C[C@@H]1CC[C@@H]3CCC4(CCCC4)[C@H]1[C@@H]3Oc1cc(ccc1O)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@H]2Cc1cc(O)c(CC(C)C)cc1-4.
What is the InChIKey of (1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol?
The InChIKey is PPRDXOVGIMKGSL-FNPJHPGXSA-N. The full InChI is InChI=1S/C56H75N3O7/c1-5-32-22-35-12-11-34(32)23-40(60)9-8-20-58-55(57)59-30-37-13-10-33-16-19-56(17-6-7-18-56)52(37)54(33)66-48-27-36(14-15-44(48)61)53-46(63)28-43-47(65-53)29-49(64-4)51-42-25-39(21-31(2)3)45(62)26-38(42)24-41(35)50(43)51/h11-12,14-15,25-27,29,31-35,37,40-41,46,52-54,60-63H,5-10,13,16-24,28,30H2,1-4H3,(H3,57,58,59)/t32-,33+,34+,35+,37-,40+,41-,46+,52+,53-,54+/m0/s1.
What are the key properties of (1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol?
(1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol has a molecular weight of 902.23 g/mol, XLogP of 10.06, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,16R,17S,24R,25S,29R,32R,40R,42R,46S)-35-amino-46-ethyl-11-methoxy-7-(2-methylpropyl)spiro[23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-26,1'-cyclopentane]-6,16,21,40-tetrol is sourced from PubChem (CID 163016378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).