(2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C37H54O4 — CID 171351303

IUPAC(2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1(C)CCC[C@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)C/C(=C/c5ccc(O)cc5)C(=O)C(C)(C)C4CC[C@]23C)O1
InChIInChI=1S/C37H54O4/c1-32(2)16-9-17-37(8,41-32)26-14-18-36(7)30(26)27(39)21-29-34(5)22-24(20-23-10-12-25(38)13-11-23)31(40)33(3,4)28(34)15-19-35(29,36)6/h10-13,20,26-30,38-39H,9,14-19,21-22H2,1-8H3/b24-20-/t26?,27-,28?,29?,30?,34+,35-,36-,37-/m1/s1
InChIKeyQPQCKWACCLFCQJ-YVLUWHHKSA-N
MW562.84 g/mol
LogP8.35
Rot. Bonds2

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

(2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 171351303) has the molecular formula C37H54O4 and a molecular weight of 562.84 g/mol. Its IUPAC name is (2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID171351303
Molecular FormulaC37H54O4
Molecular Weight562.84 g/mol
Exact Mass562.40
IUPAC Name(2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1(C)CCC[C@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)C/C(=C/c5ccc(O)cc5)C(=O)C(C)(C)C4CC[C@]23C)O1
InChIInChI=1S/C37H54O4/c1-32(2)16-9-17-37(8,41-32)26-14-18-36(7)30(26)27(39)21-29-34(5)22-24(20-23-10-12-25(38)13-11-23)31(40)33(3,4)28(34)15-19-35(29,36)6/h10-13,20,26-30,38-39H,9,14-19,21-22H2,1-8H3/b24-20-/t26?,27-,28?,29?,30?,34+,35-,36-,37-/m1/s1
InChIKeyQPQCKWACCLFCQJ-YVLUWHHKSA-N
XLogP8.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 171351303) is (2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC1(C)CCC[C@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)C/C(=C/c5ccc(O)cc5)C(=O)C(C)(C)C4CC[C@]23C)O1.
What is the InChIKey of (2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is QPQCKWACCLFCQJ-YVLUWHHKSA-N. The full InChI is InChI=1S/C37H54O4/c1-32(2)16-9-17-37(8,41-32)26-14-18-36(7)30(26)27(39)21-29-34(5)22-24(20-23-10-12-25(38)13-11-23)31(40)33(3,4)28(34)15-19-35(29,36)6/h10-13,20,26-30,38-39H,9,14-19,21-22H2,1-8H3/b24-20-/t26?,27-,28?,29?,30?,34+,35-,36-,37-/m1/s1.
What are the key properties of (2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 562.84 g/mol, XLogP of 8.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,8R,10R,12R,14R)-12-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 171351303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).