[30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol

C130H168O28S8 — CID 101087395

About [30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol

[30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol (PubChem CID 101087395) has the molecular formula C130H168O28S8 and a molecular weight of 2435.28 g/mol. Its IUPAC name is [30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol.

Molecular Properties

• Compound Name: [30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol
• PubChem CID: 101087395
• Molecular Formula: C130H168O28S8
• Molecular Weight: 2435.28 g/mol
• Exact Mass: 2432.95
• IUPAC Name: [30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol
• SMILES: CCOCCOc1c2cccc1Cc1cccc(c1OCCOCC)Cc1cc(C(O)C3SCC4(CS3)CSC(C(O)c3ccc5c(c3)OCCOCCOCCOc3ccc(C(O)C6SCC7(CSC(C(O)c8cc9c(OCCOCC)c(c8)Cc8cccc(c8OCCOCC)Cc8cccc(c8OCCOCC)Cc8cccc(c8OCCOCC)C9)SC7)CS6)cc3OCCOCCOCCO5)SC4)cc(c1OCCOCC)Cc1cccc(c1OCCOCC)C2
• InChI: InChI=1S/C130H168O28S8/c1-9-135-43-59-151-117-91-23-17-24-92(117)68-96-28-20-32-100(120(96)154-62-46-138-12-4)72-106-76-103(75-105(123(106)157-65-49-141-15-7)71-99-31-19-27-95(67-91)119(99)153-61-45-137-11-3)115(133)127-163-85-129(86-164-127)81-159-125(160-82-129)113(131)89-35-37-109-111(79-89)149-57-53-145-41-39-144-52-56-148-110-38-36-90(80-112(110)150-58-54-146-42-40-143-51-55-147-109)114(132)126-161-83-130(84-162-126)87-165-128(166-88-130)116(134)104-77-107-73-101-33-21-29-97(121(101)155-63-47-139-13-5)69-93-25-18-26-94(118(93)152-60-44-136-10-2)70-98-30-22-34-102(122(98)156-64-48-140-14-6)74-108(78-104)124(107)158-66-50-142-16-8/h17-38,75-80,113-116,125-128,131-134H,9-16,39-74,81-88H2,1-8H3
• InChIKey: PGWHLKGEJQKPGP-UHFFFAOYSA-N
• XLogP: 22.39
• TPSA: 302.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 48
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2435.28
LogP ≤ 5	22.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol?

The IUPAC name of [30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol (CID 101087395) is [30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol.

What is the SMILES notation for [30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol?

The canonical SMILES for [30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol is CCOCCOc1c2cccc1Cc1cccc(c1OCCOCC)Cc1cc(C(O)C3SCC4(CS3)CSC(C(O)c3ccc5c(c3)OCCOCCOCCOc3ccc(C(O)C6SCC7(CSC(C(O)c8cc9c(OCCOCC)c(c8)Cc8cccc(c8OCCOCC)Cc8cccc(c8OCCOCC)Cc8cccc(c8OCCOCC)C9)SC7)CS6)cc3OCCOCCOCCO5)SC4)cc(c1OCCOCC)Cc1cccc(c1OCCOCC)C2.

What is the InChIKey of [30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol?

The InChIKey is PGWHLKGEJQKPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H168O28S8/c1-9-135-43-59-151-117-91-23-17-24-92(117)68-96-28-20-32-100(120(96)154-62-46-138-12-4)72-106-76-103(75-105(123(106)157-65-49-141-15-7)71-99-31-19-27-95(67-91)119(99)153-61-45-137-11-3)115(133)127-163-85-129(86-164-127)81-159-125(160-82-129)113(131)89-35-37-109-111(79-89)149-57-53-145-41-39-144-52-56-148-110-38-36-90(80-112(110)150-58-54-146-42-40-143-51-55-147-109)114(132)126-161-83-130(84-162-126)87-165-128(166-88-130)116(134)104-77-107-73-101-33-21-29-97(121(101)155-63-47-139-13-5)69-93-25-18-26-94(118(93)152-60-44-136-10-2)70-98-30-22-34-102(122(98)156-64-48-140-14-6)74-108(78-104)124(107)158-66-50-142-16-8/h17-38,75-80,113-116,125-128,131-134H,9-16,39-74,81-88H2,1-8H3.

What are the key properties of [30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol?

[30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol has a molecular weight of 2435.28 g/mol, XLogP of 22.39, 48 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [30-[hydroxy-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]-[3-[hydroxy-[25,26,27,28-tetrakis(2-ethoxyethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]-2,4,8,10-tetrathiaspiro[5.5]undecan-9-yl]methanol is sourced from PubChem (CID 101087395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).