(11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone

C110H142O11 — CID 158583315

About (11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone

(11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 158583315) has the molecular formula C110H142O11 and a molecular weight of 1640.33 g/mol. Its IUPAC name is (11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: (11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 158583315
• Molecular Formula: C110H142O11
• Molecular Weight: 1640.33 g/mol
• Exact Mass: 1639.06
• IUPAC Name: (11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)C1CCC2C3CCc4cc(C)ccc4C3=CC[C@]12C.CC(=O)C1CCC2C3CCc4cc(O)ccc4C3=CC[C@]12C.Cc1ccc2c(c1)CCC1C2=CC[C@@]2(C)C1CCC2C1(C)OCCO1.Cc1ccc2c(c1)CCC1C2C(=O)C[C@@]2(C)C1CCC2C1(C)OCCO1.Cc1ccc2c(c1)CCC1C2[C@H](O)C[C@@]2(C)C1CCC2C1(C)OCCO1
• InChI: InChI=1S/C23H32O3.C23H30O3.C23H30O2.C21H26O.C20H24O2/c2*1-14-4-6-16-15(12-14)5-7-17-18-8-9-20(23(3)25-10-11-26-23)22(18,2)13-19(24)21(16)17;1-15-4-6-17-16(14-15)5-7-19-18(17)10-11-22(2)20(19)8-9-21(22)23(3)24-12-13-25-23;1-13-4-6-16-15(12-13)5-7-18-17(16)10-11-21(3)19(14(2)22)8-9-20(18)21;1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,12,17-21,24H,5,7-11,13H2,1-3H3;4,6,12,17-18,20-21H,5,7-11,13H2,1-3H3;4,6,10,14,19-21H,5,7-9,11-13H2,1-3H3;4,6,10,12,18-20H,5,7-9,11H2,1-3H3;4,6,9,11,17-19,22H,3,5,7-8,10H2,1-2H3/t17?,18?,19-,20?,21?,22+;17?,18?,20?,21?,22-;19?,20?,21?,22-;18?,19?,20?,21-;17?,18?,19?,20-/m10011/s1
• InChIKey: HTNBYIMFPJFGEL-ZDQKZPBGSA-N
• XLogP: 23.08
• TPSA: 147.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1640.33
LogP ≤ 5	23.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of (11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 158583315) is (11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for (11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for (11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1CCC2C3CCc4cc(C)ccc4C3=CC[C@]12C.CC(=O)C1CCC2C3CCc4cc(O)ccc4C3=CC[C@]12C.Cc1ccc2c(c1)CCC1C2=CC[C@@]2(C)C1CCC2C1(C)OCCO1.Cc1ccc2c(c1)CCC1C2C(=O)C[C@@]2(C)C1CCC2C1(C)OCCO1.Cc1ccc2c(c1)CCC1C2[C@H](O)C[C@@]2(C)C1CCC2C1(C)OCCO1.

What is the InChIKey of (11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is HTNBYIMFPJFGEL-ZDQKZPBGSA-N. The full InChI is InChI=1S/C23H32O3.C23H30O3.C23H30O2.C21H26O.C20H24O2/c2*1-14-4-6-16-15(12-14)5-7-17-18-8-9-20(23(3)25-10-11-26-23)22(18,2)13-19(24)21(16)17;1-15-4-6-17-16(14-15)5-7-19-18(17)10-11-22(2)20(19)8-9-21(22)23(3)24-12-13-25-23;1-13-4-6-16-15(12-13)5-7-18-17(16)10-11-21(3)19(14(2)22)8-9-20(18)21;1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,12,17-21,24H,5,7-11,13H2,1-3H3;4,6,12,17-18,20-21H,5,7-11,13H2,1-3H3;4,6,10,14,19-21H,5,7-9,11-13H2,1-3H3;4,6,10,12,18-20H,5,7-9,11H2,1-3H3;4,6,9,11,17-19,22H,3,5,7-8,10H2,1-2H3/t17?,18?,19-,20?,21?,22+;17?,18?,20?,21?,22-;19?,20?,21?,22-;18?,19?,20?,21-;17?,18?,19?,20-/m10011/s1.

What are the key properties of (11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?

(11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 1640.33 g/mol, XLogP of 23.08, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 158583315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).