(1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol

C30H32N4O — CID 163187931

IUPAC(1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol
SMILESC[C@H]1C2=CN3CCc4c([nH]c5ccc(O)cc45)[C@H]3C[C@@H]2C[C@H]2c3c(c4ccccc4n31)CCN2C
InChIInChI=1S/C30H32N4O/c1-17-24-16-33-12-10-21-23-15-19(35)7-8-25(23)31-29(21)27(33)13-18(24)14-28-30-22(9-11-32(28)2)20-5-3-4-6-26(20)34(17)30/h3-8,15-18,27-28,31,35H,9-14H2,1-2H3/t17-,18+,27+,28-/m0/s1
InChIKeyBWQXLFOLYLRSJX-CRZAQBBCSA-N
MW464.61 g/mol
LogP5.83
Rot. Bonds

About (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol

(1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol (PubChem CID 163187931) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol.

Molecular Properties

Compound Name(1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol
PubChem CID163187931
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC Name(1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol
SMILESC[C@H]1C2=CN3CCc4c([nH]c5ccc(O)cc45)[C@H]3C[C@@H]2C[C@H]2c3c(c4ccccc4n31)CCN2C
InChIInChI=1S/C30H32N4O/c1-17-24-16-33-12-10-21-23-15-19(35)7-8-25(23)31-29(21)27(33)13-18(24)14-28-30-22(9-11-32(28)2)20-5-3-4-6-26(20)34(17)30/h3-8,15-18,27-28,31,35H,9-14H2,1-2H3/t17-,18+,27+,28-/m0/s1
InChIKeyBWQXLFOLYLRSJX-CRZAQBBCSA-N
XLogP5.83
TPSA47.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol?
The IUPAC name of (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol (CID 163187931) is (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol.
What is the SMILES notation for (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol?
The canonical SMILES for (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol is C[C@H]1C2=CN3CCc4c([nH]c5ccc(O)cc45)[C@H]3C[C@@H]2C[C@H]2c3c(c4ccccc4n31)CCN2C.
What is the InChIKey of (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol?
The InChIKey is BWQXLFOLYLRSJX-CRZAQBBCSA-N. The full InChI is InChI=1S/C30H32N4O/c1-17-24-16-33-12-10-21-23-15-19(35)7-8-25(23)31-29(21)27(33)13-18(24)14-28-30-22(9-11-32(28)2)20-5-3-4-6-26(20)34(17)30/h3-8,15-18,27-28,31,35H,9-14H2,1-2H3/t17-,18+,27+,28-/m0/s1.
What are the key properties of (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol?
(1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol has a molecular weight of 464.61 g/mol, XLogP of 5.83, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol is sourced from PubChem (CID 163187931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).