(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol)

C102H167Cl2N3O14S3 — CID 160802987

About (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol)

(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol) (PubChem CID 160802987) has the molecular formula C102H167Cl2N3O14S3 and a molecular weight of 1826.57 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol).

Molecular Properties

• Compound Name: (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol)
• PubChem CID: 160802987
• Molecular Formula: C102H167Cl2N3O14S3
• Molecular Weight: 1826.57 g/mol
• Exact Mass: 1824.10
• IUPAC Name: (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol)
• SMILES: CC(C)S.CC(C)S.CCOC(=O)Oc1cc2c(cc1O)[C@@H](C)C([C@@H](C)CC)CC2.CCOC=O.CC[C@@H](C)[C@@H]1C[C@](C)(C(N)=O)CC[C@H]1C.CC[C@@]1(C)[C@@H]2C[C@](C)(C(N)=O)CC[C@]2(C)CC[C@]1(C)C1CC=C2C=C(O)C(=O)C=C2[C@H]1C.CO.Cc1c(O)c(O)cc2c1C(SC(C)C)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C.ClCCl
• InChI: InChI=1S/C32H47NO3S.C28H41NO3.C18H26O4.C13H25NO.C3H6O2.2C3H8S.CH2Cl2.CH4O/c1-18(2)37-22-16-23-30(6,20-15-21(34)26(35)19(3)25(20)22)12-14-32(8)24-17-29(5,27(33)36)10-9-28(24,4)11-13-31(23,32)7;1-7-27(5)23-16-26(4,24(29)32)11-10-25(23,3)12-13-28(27,6)20-9-8-18-14-21(30)22(31)15-19(18)17(20)2;1-5-11(3)14-8-7-13-9-17(22-18(20)21-6-2)16(19)10-15(13)12(14)4;1-5-9(2)11-8-13(4,12(14)15)7-6-10(11)3;1-2-5-3-4;2*1-3(2)4;2-1-3;1-2/h15-16,18,22,24,34-35H,9-14,17H2,1-8H3,(H2,33,36);8,14-15,17,20,23,30H,7,9-13,16H2,1-6H3,(H2,29,32);9-12,14,19H,5-8H2,1-4H3;9-11H,5-8H2,1-4H3,(H2,14,15);3H,2H2,1H3;2*3-4H,1-2H3;1H2;2H,1H3/t22?,24-,28-,29-,30+,31-,32+;17-,20?,23-,25-,26-,27+,28-;11-,12-,14?;9-,10-,11+,13-;;;;;/m1101...../s1
• InChIKey: SDICQIIOBFRJRL-NVOLKCKRSA-N
• XLogP: 25.18
• TPSA: 309.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1826.57
LogP ≤ 5	25.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol)?

The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol) (CID 160802987) is (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol).

What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol)?

The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol) is CC(C)S.CC(C)S.CCOC(=O)Oc1cc2c(cc1O)[C@@H](C)C([C@@H](C)CC)CC2.CCOC=O.CC[C@@H](C)[C@@H]1C[C@](C)(C(N)=O)CC[C@H]1C.CC[C@@]1(C)[C@@H]2C[C@](C)(C(N)=O)CC[C@]2(C)CC[C@]1(C)C1CC=C2C=C(O)C(=O)C=C2[C@H]1C.CO.Cc1c(O)c(O)cc2c1C(SC(C)C)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C.ClCCl.

What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol)?

The InChIKey is SDICQIIOBFRJRL-NVOLKCKRSA-N. The full InChI is InChI=1S/C32H47NO3S.C28H41NO3.C18H26O4.C13H25NO.C3H6O2.2C3H8S.CH2Cl2.CH4O/c1-18(2)37-22-16-23-30(6,20-15-21(34)26(35)19(3)25(20)22)12-14-32(8)24-17-29(5,27(33)36)10-9-28(24,4)11-13-31(23,32)7;1-7-27(5)23-16-26(4,24(29)32)11-10-25(23,3)12-13-28(27,6)20-9-8-18-14-21(30)22(31)15-19(18)17(20)2;1-5-11(3)14-8-7-13-9-17(22-18(20)21-6-2)16(19)10-15(13)12(14)4;1-5-9(2)11-8-13(4,12(14)15)7-6-10(11)3;1-2-5-3-4;2*1-3(2)4;2-1-3;1-2/h15-16,18,22,24,34-35H,9-14,17H2,1-8H3,(H2,33,36);8,14-15,17,20,23,30H,7,9-13,16H2,1-6H3,(H2,29,32);9-12,14,19H,5-8H2,1-4H3;9-11H,5-8H2,1-4H3,(H2,14,15);3H,2H2,1H3;2*3-4H,1-2H3;1H2;2H,1H3/t22?,24-,28-,29-,30+,31-,32+;17-,20?,23-,25-,26-,27+,28-;11-,12-,14?;9-,10-,11+,13-;;;;;/m1101...../s1.

What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol)?

(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol) has a molecular weight of 1826.57 g/mol, XLogP of 25.18, 15 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-propan-2-ylsulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxamide;(2R,4aS,7R,8S,8aR)-8-ethyl-7-[(1S)-6-hydroxy-1-methyl-7-oxo-2,3-dihydro-1H-naphthalen-2-yl]-2,4a,7,8-tetramethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide;(1R,3S,4R)-3-[(2R)-butan-2-yl]-1,4-dimethylcyclohexane-1-carboxamide;[(5S)-6-[(2S)-butan-2-yl]-3-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalen-2-yl] ethyl carbonate;dichloromethane;ethyl formate;methanol;bis(propane-2-thiol) is sourced from PubChem (CID 160802987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).