(1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol

C49H68N2O2 — CID 163096681

IUPAC(1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol
SMILESC=C(C)[C@H]1CC2=C(C)C=C3C[C@]2(C)[C@@]2(CC[C@H](CCc4ccccc4)[C@@H]2C#CC[C@H]2C[C@H]4C[C@@H]5C[C@H]6C[C@@H](NC[C@H](C)O)[C@@H](O)C[C@H]6[C@@H]5[C@@]4(C)N[C@H]32)C1
InChIInChI=1S/C49H68N2O2/c1-29(2)37-23-42-30(3)19-38-26-47(42,5)49(27-37)18-17-33(16-15-32-11-8-7-9-12-32)41(49)14-10-13-34-21-39-22-36-20-35-24-43(50-28-31(4)52)44(53)25-40(35)45(36)48(39,6)51-46(34)38/h7-9,11-12,19,31,33-37,39-41,43-46,50-53H,1,13,15-18,20-28H2,2-6H3/t31-,33-,34-,35-,36-,37-,39-,40+,41-,43+,44-,45+,46-,47-,48-,49-/m0/s1
InChIKeyUMTFTQSSRWTTJA-FDNYDXSSSA-N
MW717.09 g/mol
LogP8.80
Rot. Bonds7

About (1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol

(1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol (PubChem CID 163096681) has the molecular formula C49H68N2O2 and a molecular weight of 717.09 g/mol. Its IUPAC name is (1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol.

Molecular Properties

Compound Name(1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol
PubChem CID163096681
Molecular FormulaC49H68N2O2
Molecular Weight717.09 g/mol
Exact Mass716.53
IUPAC Name(1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol
SMILESC=C(C)[C@H]1CC2=C(C)C=C3C[C@]2(C)[C@@]2(CC[C@H](CCc4ccccc4)[C@@H]2C#CC[C@H]2C[C@H]4C[C@@H]5C[C@H]6C[C@@H](NC[C@H](C)O)[C@@H](O)C[C@H]6[C@@H]5[C@@]4(C)N[C@H]32)C1
InChIInChI=1S/C49H68N2O2/c1-29(2)37-23-42-30(3)19-38-26-47(42,5)49(27-37)18-17-33(16-15-32-11-8-7-9-12-32)41(49)14-10-13-34-21-39-22-36-20-35-24-43(50-28-31(4)52)44(53)25-40(35)45(36)48(39,6)51-46(34)38/h7-9,11-12,19,31,33-37,39-41,43-46,50-53H,1,13,15-18,20-28H2,2-6H3/t31-,33-,34-,35-,36-,37-,39-,40+,41-,43+,44-,45+,46-,47-,48-,49-/m0/s1
InChIKeyUMTFTQSSRWTTJA-FDNYDXSSSA-N
XLogP8.80
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.09
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol?
The IUPAC name of (1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol (CID 163096681) is (1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol.
What is the SMILES notation for (1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol?
The canonical SMILES for (1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol is C=C(C)[C@H]1CC2=C(C)C=C3C[C@]2(C)[C@@]2(CC[C@H](CCc4ccccc4)[C@@H]2C#CC[C@H]2C[C@H]4C[C@@H]5C[C@H]6C[C@@H](NC[C@H](C)O)[C@@H](O)C[C@H]6[C@@H]5[C@@]4(C)N[C@H]32)C1.
What is the InChIKey of (1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol?
The InChIKey is UMTFTQSSRWTTJA-FDNYDXSSSA-N. The full InChI is InChI=1S/C49H68N2O2/c1-29(2)37-23-42-30(3)19-38-26-47(42,5)49(27-37)18-17-33(16-15-32-11-8-7-9-12-32)41(49)14-10-13-34-21-39-22-36-20-35-24-43(50-28-31(4)52)44(53)25-40(35)45(36)48(39,6)51-46(34)38/h7-9,11-12,19,31,33-37,39-41,43-46,50-53H,1,13,15-18,20-28H2,2-6H3/t31-,33-,34-,35-,36-,37-,39-,40+,41-,43+,44-,45+,46-,47-,48-,49-/m0/s1.
What are the key properties of (1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol?
(1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol has a molecular weight of 717.09 g/mol, XLogP of 8.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9R,11R,13S,15S,17R,18S,20R,21R,22S,24S,30R,32R)-17-[[(2S)-2-hydroxypropyl]amino]-22,27,32-trimethyl-4-(2-phenylethyl)-30-prop-1-en-2-yl-23-azaoctacyclo[23.6.2.01,5.09,24.011,22.013,21.015,20.028,32]tritriaconta-25,27-dien-6-yn-18-ol is sourced from PubChem (CID 163096681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).