1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene

C90H70O20S10 — CID 102021589

About 1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene

1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene (PubChem CID 102021589) has the molecular formula C90H70O20S10 and a molecular weight of 1792.20 g/mol. Its IUPAC name is 1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene.

Molecular Properties

• Compound Name: 1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene
• PubChem CID: 102021589
• Molecular Formula: C90H70O20S10
• Molecular Weight: 1792.20 g/mol
• Exact Mass: 1790.17
• IUPAC Name: 1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene
• SMILES: c1c2c3c4c5c1Cc1cc6c7c(c1OCO5)CSSCc1c5c8cc9c1OCOc1c(cc%10c%11c1CSSCc1c(c(cc%12c1OCOc1c(cc%13c%14c1CSSCc1c%15c(cc(c1OCO%11)C%10)Cc1cc%10c(c(c1OCO%15)CSSCc1c(c(cc(c1OCO%14)C%13)C2)OCO3)OCOc1c(cc(c(c1CSSC4)OCO5)C8)C%10)C%12)C6)OCO7)C9
• InChI: InChI=1S/C90H70O20S10/c1-41-11-43-2-45-13-47-4-49-15-50-5-48-14-46-3-44-12-42(1)72-61-21-111-112-24-64-79-51-6-52-17-54-8-56-19-58-10-60-20-59-9-57-18-55-7-53(16-51)83(103-35-99-79)67-25-115-113-22-62(73(43)93-31-91-71(41)61)75(45)95-33-97-77(47)65-27-117-119-29-69(87(57)107-38-105-85(55)67)89(59)109-40-110-90(60)70-30-120-118-28-66(82(50)102-37-101-81(49)65)78(48)98-34-96-76(46)63(74(44)94-32-92-72)23-114-116-26-68(84(54)104-36-100-80(52)64)86(56)106-39-108-88(58)70/h1-10H,11-40H2
• InChIKey: YSIJVFZLRKWNCQ-UHFFFAOYSA-N
• XLogP: 20.17
• TPSA: 184.60 Ų
• H-Bond Acceptors: 30
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.20
LogP ≤ 5	20.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene?

The IUPAC name of 1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene (CID 102021589) is 1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene.

What is the SMILES notation for 1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene?

The canonical SMILES for 1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene is c1c2c3c4c5c1Cc1cc6c7c(c1OCO5)CSSCc1c5c8cc9c1OCOc1c(cc%10c%11c1CSSCc1c(c(cc%12c1OCOc1c(cc%13c%14c1CSSCc1c%15c(cc(c1OCO%11)C%10)Cc1cc%10c(c(c1OCO%15)CSSCc1c(c(cc(c1OCO%14)C%13)C2)OCO3)OCOc1c(cc(c(c1CSSC4)OCO5)C8)C%10)C%12)C6)OCO7)C9.

What is the InChIKey of 1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene?

The InChIKey is YSIJVFZLRKWNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H70O20S10/c1-41-11-43-2-45-13-47-4-49-15-50-5-48-14-46-3-44-12-42(1)72-61-21-111-112-24-64-79-51-6-52-17-54-8-56-19-58-10-60-20-59-9-57-18-55-7-53(16-51)83(103-35-99-79)67-25-115-113-22-62(73(43)93-31-91-71(41)61)75(45)95-33-97-77(47)65-27-117-119-29-69(87(57)107-38-105-85(55)67)89(59)109-40-110-90(60)70-30-120-118-28-66(82(50)102-37-101-81(49)65)78(48)98-34-96-76(46)63(74(44)94-32-92-72)23-114-116-26-68(84(54)104-36-100-80(52)64)86(56)106-39-108-88(58)70/h1-10H,11-40H2.

What are the key properties of 1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene?

1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene has a molecular weight of 1792.20 g/mol, XLogP of 20.17, 0 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1a,17,18a,19,20a,28,30,38,40,54,56,65,67,76,78,82,84,93,95,99-icosaoxa-9a,10a,23,24,60,61,71,72,88,89-decathiahexacosacyclo[62.38.4.480,97.332,52.19,91.111,21.115,106.136,42.03,98.05,96.07,92.013,20.016,63.026,37.027,34.031,58.041,86.044,85.046,81.048,79.050,75.053,74.068,104.069,102.3112,117.057,114]icosahecta-1(3a),2a(69),3,4a(68),5(96),6a(7a),7,9(12a),11,13(20),14a(15a),15,17a(21),26(37),27(34),31,35,41,43,46(81),47,50,52,57,63,74,79,85,91,97-triacontaene is sourced from PubChem (CID 102021589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).