(12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one

C77H87NO10S4 — CID 163157360

About (12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one

(12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one (PubChem CID 163157360) has the molecular formula C77H87NO10S4 and a molecular weight of 1314.81 g/mol. Its IUPAC name is (12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one.

Molecular Properties

• Compound Name: (12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one
• PubChem CID: 163157360
• Molecular Formula: C77H87NO10S4
• Molecular Weight: 1314.81 g/mol
• Exact Mass: 1313.52
• IUPAC Name: (12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one
• SMILES: CC(C)Cc1cc2c3c(c1O)Cc1cccc(c1)[C@@H]1NC[C@@H](C[C@@H]1SSC3)C1(CCCCC1)c1ccc(cc1)CC1CCC(O)(CC1)CC[C@@H]1Cc3ccc4c5c6c(cc(c35)[C@H]1CCO)-c1c(O)cc3oc-2c(O)c(=O)c3c1O[C@H]1C[C@@H]6[C@@H](O)[C@H]4SSCCC[C@H]1O
• InChI: InChI=1S/C77H87NO10S4/c1-40(2)28-47-33-54-57-39-90-91-62-34-49(38-78-68(62)46-9-6-8-43(30-46)31-53(57)69(47)82)77(21-4-3-5-22-77)48-14-11-41(12-15-48)29-42-17-23-76(86,24-18-42)25-19-44-32-45-13-16-51-66-63(45)52(50(44)20-26-79)35-55-64(66)56-36-60(58(80)10-7-27-89-92-75(51)70(56)83)87-74-65(55)59(81)37-61-67(74)71(84)72(85)73(54)88-61/h6,8-9,11-16,30,33,35,37,40,42,44,49-50,56,58,60,62,68,70,75,78-83,85-86H,3-5,7,10,17-29,31-32,34,36,38-39H2,1-2H3/t42?,44-,49-,50+,56+,58-,60+,62+,68+,70-,75+,76?/m1/s1
• InChIKey: PQGZGNYKTLUXBW-PDGWMRHRSA-N
• XLogP: 16.08
• TPSA: 193.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1314.81
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one?

The IUPAC name of (12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one (CID 163157360) is (12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one.

What is the SMILES notation for (12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one?

The canonical SMILES for (12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one is CC(C)Cc1cc2c3c(c1O)Cc1cccc(c1)[C@@H]1NC[C@@H](C[C@@H]1SSC3)C1(CCCCC1)c1ccc(cc1)CC1CCC(O)(CC1)CC[C@@H]1Cc3ccc4c5c6c(cc(c35)[C@H]1CCO)-c1c(O)cc3oc-2c(O)c(=O)c3c1O[C@H]1C[C@@H]6[C@@H](O)[C@H]4SSCCC[C@H]1O.

What is the InChIKey of (12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one?

The InChIKey is PQGZGNYKTLUXBW-PDGWMRHRSA-N. The full InChI is InChI=1S/C77H87NO10S4/c1-40(2)28-47-33-54-57-39-90-91-62-34-49(38-78-68(62)46-9-6-8-43(30-46)31-53(57)69(47)82)77(21-4-3-5-22-77)48-14-11-41(12-15-48)29-42-17-23-76(86,24-18-42)25-19-44-32-45-13-16-51-66-63(45)52(50(44)20-26-79)35-55-64(66)56-36-60(58(80)10-7-27-89-92-75(51)70(56)83)87-74-65(55)59(81)37-61-67(74)71(84)72(85)73(54)88-61/h6,8-9,11-16,30,33,35,37,40,42,44,49-50,56,58,60,62,68,70,75,78-83,85-86H,3-5,7,10,17-29,31-32,34,36,38-39H2,1-2H3/t42?,44-,49-,50+,56+,58-,60+,62+,68+,70-,75+,76?/m1/s1.

What are the key properties of (12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one?

(12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one has a molecular weight of 1314.81 g/mol, XLogP of 16.08, 4 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,13S,19S,20S,21S,33R,46R,49R,64R,71S)-3,8,13,20,36,57-hexahydroxy-71-(2-hydroxyethyl)-58-(2-methylpropyl)spiro[11,73-dioxa-17,18,62,63-tetrathia-48-azapentadecacyclo[44.13.6.236,39.241,44.12,6.112,21.125,33.150,54.05,10.09,23.019,28.022,27.026,31.049,64.056,60]triheptaconta-1(60),2,5,7,9,22,24,26(31),27,29,41(68),42,44(67),50,52,54(66),56,58-octadecaene-45,1'-cyclohexane]-4-one is sourced from PubChem (CID 163157360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).