(1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one

C52H71NO6 — CID 163085717

About (1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one

(1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one (PubChem CID 163085717) has the molecular formula C52H71NO6 and a molecular weight of 806.14 g/mol. Its IUPAC name is (1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one.

Molecular Properties

• Compound Name: (1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one
• PubChem CID: 163085717
• Molecular Formula: C52H71NO6
• Molecular Weight: 806.14 g/mol
• Exact Mass: 805.53
• IUPAC Name: (1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one
• SMILES: CCCNCc1cccc2c1=C[C@@H]1[C@@H](C=2)CC[C@@]23CC[C@@H]4[C@](C)([C@H](O)CO)[C@@H](O)CC[C@@]14[C@H]2C(=O)C=C1[C@H]2C[C@@]4(C)CCC#C[C@@H](O)[C@]2([C@@H](O)C[C@]13C)C1(CCCC1)C4
• InChI: InChI=1S/C52H71NO6/c1-5-23-53-29-34-12-10-11-32-24-33-14-20-50-21-15-40-48(4,44(59)30-54)41(56)16-22-51(40,36(33)25-35(32)34)45(50)39(55)26-37-38-27-46(2)17-7-6-13-42(57)52(38,43(58)28-47(37,50)3)49(31-46)18-8-9-19-49/h10-12,24-26,33,36,38,40-45,53-54,56-59H,5,7-9,14-23,27-31H2,1-4H3/t33-,36-,38-,40-,41+,42-,43+,44-,45+,46-,47-,48+,50-,51-,52-/m1/s1
• InChIKey: KKICMNPTSCTDBN-XNYZOCJLSA-N
• XLogP: 5.70
• TPSA: 130.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.14
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one?

The IUPAC name of (1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one (CID 163085717) is (1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one.

What is the SMILES notation for (1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one?

The canonical SMILES for (1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one is CCCNCc1cccc2c1=C[C@@H]1[C@@H](C=2)CC[C@@]23CC[C@@H]4[C@](C)([C@H](O)CO)[C@@H](O)CC[C@@]14[C@H]2C(=O)C=C1[C@H]2C[C@@]4(C)CCC#C[C@@H](O)[C@]2([C@@H](O)C[C@]13C)C1(CCCC1)C4.

What is the InChIKey of (1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one?

The InChIKey is KKICMNPTSCTDBN-XNYZOCJLSA-N. The full InChI is InChI=1S/C52H71NO6/c1-5-23-53-29-34-12-10-11-32-24-33-14-20-50-21-15-40-48(4,44(59)30-54)41(56)16-22-51(40,36(33)25-35(32)34)45(50)39(55)26-37-38-27-46(2)17-7-6-13-42(57)52(38,43(58)28-47(37,50)3)49(31-46)18-8-9-19-49/h10-12,24-26,33,36,38,40-45,53-54,56-59H,5,7-9,14-23,27-31H2,1-4H3/t33-,36-,38-,40-,41+,42-,43+,44-,45+,46-,47-,48+,50-,51-,52-/m1/s1.

What are the key properties of (1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one?

(1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one has a molecular weight of 806.14 g/mol, XLogP of 5.70, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one is sourced from PubChem (CID 163085717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).