(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C40H54F6O2 — CID 164889072

IUPAC(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)/C=C/CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)C/C(=C/c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C40H54F6O2/c1-24(2)11-9-10-16-38(8,48)30-14-17-36(6)29(30)12-13-32-35(5)23-26(33(47)34(3,4)31(35)15-18-37(32,36)7)19-25-20-27(39(41,42)43)22-28(21-25)40(44,45)46/h9,11,19-22,24,29-32,48H,10,12-18,23H2,1-8H3/b11-9+,26-19-/t29-,30+,31+,32-,35+,36-,37-,38+/m1/s1
InChIKeySGOILDYYZOUHLV-CEIIGFPNSA-N
MW680.86 g/mol
LogP11.72
Rot. Bonds6

About (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 164889072) has the molecular formula C40H54F6O2 and a molecular weight of 680.86 g/mol. Its IUPAC name is (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID164889072
Molecular FormulaC40H54F6O2
Molecular Weight680.86 g/mol
Exact Mass680.40
IUPAC Name(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)/C=C/CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)C/C(=C/c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C40H54F6O2/c1-24(2)11-9-10-16-38(8,48)30-14-17-36(6)29(30)12-13-32-35(5)23-26(33(47)34(3,4)31(35)15-18-37(32,36)7)19-25-20-27(39(41,42)43)22-28(21-25)40(44,45)46/h9,11,19-22,24,29-32,48H,10,12-18,23H2,1-8H3/b11-9+,26-19-/t29-,30+,31+,32-,35+,36-,37-,38+/m1/s1
InChIKeySGOILDYYZOUHLV-CEIIGFPNSA-N
XLogP11.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.86
LogP ≤ 511.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(4-bromophenyl)methylidene]-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 164889060
(2E,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 155526178
(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,7-dihydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162856607
(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 166625185
(8R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159797203
(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[(3-methoxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 169409091
(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 166625214
(2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol
CID 71623400
(1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 125031272
(1R,3aR,5aR,5bS,7aR,10Z,11aS,11bR,13aR,13bR)-10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 125031649
10-[(4-methoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 3623212
(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 166625132

Frequently Asked Questions

What is the IUPAC name of (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 164889072) is (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)/C=C/CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)C/C(=C/c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is SGOILDYYZOUHLV-CEIIGFPNSA-N. The full InChI is InChI=1S/C40H54F6O2/c1-24(2)11-9-10-16-38(8,48)30-14-17-36(6)29(30)12-13-32-35(5)23-26(33(47)34(3,4)31(35)15-18-37(32,36)7)19-25-20-27(39(41,42)43)22-28(21-25)40(44,45)46/h9,11,19-22,24,29-32,48H,10,12-18,23H2,1-8H3/b11-9+,26-19-/t29-,30+,31+,32-,35+,36-,37-,38+/m1/s1.
What are the key properties of (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 680.86 g/mol, XLogP of 11.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 164889072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).