(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one

C62H92O15 — CID 159549016

About (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one

(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one (PubChem CID 159549016) has the molecular formula C62H92O15 and a molecular weight of 1077.40 g/mol. Its IUPAC name is (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one.

Molecular Properties

• Compound Name: (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
• PubChem CID: 159549016
• Molecular Formula: C62H92O15
• Molecular Weight: 1077.40 g/mol
• Exact Mass: 1076.64
• IUPAC Name: (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
• SMILES: C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC(C)C(CC(=O)CC2OC9(CC(C)C2C)CC(C)C2OC(CC)C(C)CC2O9)OC1C8C)OC7C6O3)C5O4
• InChI: InChI=1S/C62H92O15/c1-11-42-31(4)21-50-53(69-42)34(7)27-62(75-50)26-33(6)36(9)47(74-62)23-38(63)22-45-32(5)20-48-54(71-45)37(10)55-49(68-48)25-46-35(8)29(2)18-39(66-46)12-14-43-30(3)19-41(65-43)16-17-61-28-51-57(76-61)58-59(72-51)60(77-61)56-44(70-58)15-13-40(67-56)24-52(64)73-55/h29,31-34,36-37,39-51,53-60H,3,8,11-28H2,1-2,4-7,9-10H3
• InChIKey: MFDSLBPZQVHYSV-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 154.13 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.40
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?

The IUPAC name of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one (CID 159549016) is (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one.

What is the SMILES notation for (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?

The canonical SMILES for (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one is C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC(C)C(CC(=O)CC2OC9(CC(C)C2C)CC(C)C2OC(CC)C(C)CC2O9)OC1C8C)OC7C6O3)C5O4.

What is the InChIKey of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?

The InChIKey is MFDSLBPZQVHYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H92O15/c1-11-42-31(4)21-50-53(69-42)34(7)27-62(75-50)26-33(6)36(9)47(74-62)23-38(63)22-45-32(5)20-48-54(71-45)37(10)55-49(68-48)25-46-35(8)29(2)18-39(66-46)12-14-43-30(3)19-41(65-43)16-17-61-28-51-57(76-61)58-59(72-51)60(77-61)56-44(70-58)15-13-40(67-56)24-52(64)73-55/h29,31-34,36-37,39-51,53-60H,3,8,11-28H2,1-2,4-7,9-10H3.

What are the key properties of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?

(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one has a molecular weight of 1077.40 g/mol, XLogP of 9.21, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one is sourced from PubChem (CID 159549016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).