10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C112H146O17S — CID 157390996

About 10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 157390996) has the molecular formula C112H146O17S and a molecular weight of 1796.45 g/mol. Its IUPAC name is 10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

• Compound Name: 10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
• PubChem CID: 157390996
• Molecular Formula: C112H146O17S
• Molecular Weight: 1796.45 g/mol
• Exact Mass: 1795.03
• IUPAC Name: 10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
• SMILES: CC(=O)SC1CC2=CC(=O)C=C[C@]2(C)C2CC[C@@]3(C)C(CCC34CCC(=O)O4)C12.CC1C(=O)CCC2C1CC1C2CCC2=CC(=O)CCC21C.COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2CC[C@H](C)C3(CCCC21)CCC(=O)O3.C[C@]12C=CC(=O)C=C1C1CC1C1C2CC[C@@]2(C)C1C1CC1C21CCC(=O)O1.C[C@]12CCC3C(CCC4=CC(=O)CC[C@@H]43)C1CCC21CCC(=O)O1
• InChI: InChI=1S/C24H34O5.C24H30O4S.C24H28O3.C21H28O3.C19H26O2/c1-15-6-7-20-18(5-4-10-24(15)12-9-21(26)29-24)19(22(27)28-3)14-16-13-17(25)8-11-23(16,20)2;1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24;1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24;1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20)11-8-19(23)24-21;1-11-16-10-17-15(14(16)5-6-18(11)21)4-3-12-9-13(20)7-8-19(12,17)2/h13,15,18-20H,4-12,14H2,1-3H3;4,8,12,17-19,21H,5-7,9-11,13H2,1-3H3;3,6,9,13-16,18,20-21H,4-5,7-8,10-11H2,1-2H3;12,15-18H,2-11H2,1H3;9,11,14-17H,3-8,10H2,1-2H3/t15-,18?,19+,20?,23-,24?;17?,18?,19?,21?,22-,23-,24?;13?,14?,15?,16?,18?,20?,21?,22-,23+,24?;15-,16?,17?,18?,20-,21?;/m0010./s1
• InChIKey: BLZRNIUAVQDHMA-HFBASUCTSA-N
• XLogP: 21.24
• TPSA: 250.99 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.45
LogP ≤ 5	21.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?

The IUPAC name of 10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 157390996) is 10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

What is the SMILES notation for 10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?

The canonical SMILES for 10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is CC(=O)SC1CC2=CC(=O)C=C[C@]2(C)C2CC[C@@]3(C)C(CCC34CCC(=O)O4)C12.CC1C(=O)CCC2C1CC1C2CCC2=CC(=O)CCC21C.COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2CC[C@H](C)C3(CCCC21)CCC(=O)O3.C[C@]12C=CC(=O)C=C1C1CC1C1C2CC[C@@]2(C)C1C1CC1C21CCC(=O)O1.C[C@]12CCC3C(CCC4=CC(=O)CC[C@@H]43)C1CCC21CCC(=O)O1.

What is the InChIKey of 10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?

The InChIKey is BLZRNIUAVQDHMA-HFBASUCTSA-N. The full InChI is InChI=1S/C24H34O5.C24H30O4S.C24H28O3.C21H28O3.C19H26O2/c1-15-6-7-20-18(5-4-10-24(15)12-9-21(26)29-24)19(22(27)28-3)14-16-13-17(25)8-11-23(16,20)2;1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24;1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24;1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20)11-8-19(23)24-21;1-11-16-10-17-15(14(16)5-6-18(11)21)4-3-12-9-13(20)7-8-19(12,17)2/h13,15,18-20H,4-12,14H2,1-3H3;4,8,12,17-19,21H,5-7,9-11,13H2,1-3H3;3,6,9,13-16,18,20-21H,4-5,7-8,10-11H2,1-2H3;12,15-18H,2-11H2,1H3;9,11,14-17H,3-8,10H2,1-2H3/t15-,18?,19+,20?,23-,24?;17?,18?,19?,21?,22-,23-,24?;13?,14?,15?,16?,18?,20?,21?,22-,23+,24?;15-,16?,17?,18?,20-,21?;/m0010./s1.

What are the key properties of 10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?

10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 1796.45 g/mol, XLogP of 21.24, 2 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11b-dimethyl-1,2,5,6,6a,6b,7,8,10,10a,11,11a-dodecahydrobenzo[a]fluorene-3,9-dione;S-[(7R,10R,13S)-10,13-dimethyl-3,5'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;(10R,14S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;methyl (2'R,9'R,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tricyclo[8.7.0.02,7]heptadec-6-ene]-9'-carboxylate;(10R,13S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 157390996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).