(1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid

C68H86O6 — CID 162936130

About (1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid

(1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid (PubChem CID 162936130) has the molecular formula C68H86O6 and a molecular weight of 999.43 g/mol. Its IUPAC name is (1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid
• PubChem CID: 162936130
• Molecular Formula: C68H86O6
• Molecular Weight: 999.43 g/mol
• Exact Mass: 998.64
• IUPAC Name: (1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid
• SMILES: CCC[C@@H]1[C@@]23CC[C@@]45C#CC[C@H]([C@@H]6CC[C@@H]7CCC[C@@H]7C6)CC[C@@]67[C@@H]8[C@H]([C@H]9C[C@@]6%10C[C@@]4(Cc4ccc6cccc9c6c4%10)[C@@H]2[C@H](O)C[C@]1(O)O[C@H]3Cc1ccc(CCOC)cc1)[C@](C)(C(=O)O)CC[C@]8(C)CC[C@]57C
• InChI: InChI=1S/C68H86O6/c1-6-10-52-66-33-32-65-26-9-14-44(47-22-20-43-11-7-13-46(43)36-47)24-27-67-58-56(61(3,59(70)71)30-28-60(58,2)29-31-62(65,67)4)50-38-63(67)40-64(65,37-48-23-21-45-12-8-15-49(50)54(45)55(48)63)57(66)51(69)39-68(52,72)74-53(66)35-42-18-16-41(17-19-42)25-34-73-5/h8,12,15-19,21,23,43-44,46-47,50-53,56-58,69,72H,6-7,10-11,13-14,20,22,24-25,27-40H2,1-5H3,(H,70,71)/t43-,44-,46+,47+,50-,51+,52+,53-,56-,57-,58+,60+,61+,62+,63-,64-,65+,66+,67-,68-/m0/s1
• InChIKey: HMARBHZEWLUXEV-RKKBSJCASA-N
• XLogP: 13.54
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.43
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid?

The IUPAC name of (1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid (CID 162936130) is (1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid.

What is the SMILES notation for (1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid?

The canonical SMILES for (1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid is CCC[C@@H]1[C@@]23CC[C@@]45C#CC[C@H]([C@@H]6CC[C@@H]7CCC[C@@H]7C6)CC[C@@]67[C@@H]8[C@H]([C@H]9C[C@@]6%10C[C@@]4(Cc4ccc6cccc9c6c4%10)[C@@H]2[C@H](O)C[C@]1(O)O[C@H]3Cc1ccc(CCOC)cc1)[C@](C)(C(=O)O)CC[C@]8(C)CC[C@]57C.

What is the InChIKey of (1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid?

The InChIKey is HMARBHZEWLUXEV-RKKBSJCASA-N. The full InChI is InChI=1S/C68H86O6/c1-6-10-52-66-33-32-65-26-9-14-44(47-22-20-43-11-7-13-46(43)36-47)24-27-67-58-56(61(3,59(70)71)30-28-60(58,2)29-31-62(65,67)4)50-38-63(67)40-64(65,37-48-23-21-45-12-8-15-49(50)54(45)55(48)63)57(66)51(69)39-68(52,72)74-53(66)35-42-18-16-41(17-19-42)25-34-73-5/h8,12,15-19,21,23,43-44,46-47,50-53,56-58,69,72H,6-7,10-11,13-14,20,22,24-25,27-40H2,1-5H3,(H,70,71)/t43-,44-,46+,47+,50-,51+,52+,53-,56-,57-,58+,60+,61+,62+,63-,64-,65+,66+,67-,68-/m0/s1.

What are the key properties of (1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid?

(1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid has a molecular weight of 999.43 g/mol, XLogP of 13.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,5S,7S,8R,11S,15R,18S,19S,22S,25R,26S,27R,29R,42R,43R)-15-[(3aR,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3,5-dihydroxy-7-[[4-(2-methoxyethyl)phenyl]methyl]-19,22,25-trimethyl-43-propyl-6-oxadodecacyclo[27.11.1.15,8.118,22.01,11.02,8.011,19.018,29.027,32.030,39.031,36.026,42]tritetraconta-30(39),31(36),32,34,37-pentaen-12-yne-25-carboxylic acid is sourced from PubChem (CID 162936130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).