(1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione

C52H71NO8S2 — CID 163059014

About (1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione

(1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione (PubChem CID 163059014) has the molecular formula C52H71NO8S2 and a molecular weight of 902.27 g/mol. Its IUPAC name is (1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione.

Molecular Properties

• Compound Name: (1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
• PubChem CID: 163059014
• Molecular Formula: C52H71NO8S2
• Molecular Weight: 902.27 g/mol
• Exact Mass: 901.46
• IUPAC Name: (1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
• SMILES: CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C4=CC(=O)[C@]5(CSSC[C@@H]6CCCC[C@@]67C(=O)N(CC76CCCC6)c6cc(O)cc(c6)CC[C@]26[C@@H]1CC[C@@]46O)C[C@@H](O)[C@@H](O)C[C@]35C
• InChI: InChI=1S/C52H71NO8S2/c1-30(2)31(3)43-44(61-43)51(59)17-9-11-33-22-37-38-24-42(57)48(26-40(56)39(55)25-46(37,48)4)29-63-62-27-34-10-5-6-16-50(34)45(58)53(28-47(50)14-7-8-15-47)35-20-32(21-36(54)23-35)12-18-49(33)41(51)13-19-52(38,49)60/h9,11,20-21,23-24,30-31,33-34,37,39-41,43-44,54-56,59-60H,5-8,10,12-19,22,25-29H2,1-4H3/t31-,33-,34+,37+,39+,40-,41+,43+,44-,46-,48-,49-,50+,51-,52-/m1/s1
• InChIKey: GYGPHXHVVMDRKV-BHUCTEAQSA-N
• XLogP: 8.33
• TPSA: 151.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.27
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione?

The IUPAC name of (1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione (CID 163059014) is (1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione.

What is the SMILES notation for (1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione?

The canonical SMILES for (1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione is CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C4=CC(=O)[C@]5(CSSC[C@@H]6CCCC[C@@]67C(=O)N(CC76CCCC6)c6cc(O)cc(c6)CC[C@]26[C@@H]1CC[C@@]46O)C[C@@H](O)[C@@H](O)C[C@]35C.

What is the InChIKey of (1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione?

The InChIKey is GYGPHXHVVMDRKV-BHUCTEAQSA-N. The full InChI is InChI=1S/C52H71NO8S2/c1-30(2)31(3)43-44(61-43)51(59)17-9-11-33-22-37-38-24-42(57)48(26-40(56)39(55)25-46(37,48)4)29-63-62-27-34-10-5-6-16-50(34)45(58)53(28-47(50)14-7-8-15-47)35-20-32(21-36(54)23-35)12-18-49(33)41(51)13-19-52(38,49)60/h9,11,20-21,23-24,30-31,33-34,37,39-41,43-44,54-56,59-60H,5-8,10,12-19,22,25-29H2,1-4H3/t31-,33-,34+,37+,39+,40-,41+,43+,44-,46-,48-,49-,50+,51-,52-/m1/s1.

What are the key properties of (1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione?

(1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione has a molecular weight of 902.27 g/mol, XLogP of 8.33, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione is sourced from PubChem (CID 163059014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).