(2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid

C29H46O5 — CID 54607638

IUPAC(2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid
SMILESCC(C)=CCC/C(C(=O)O)=C1\[C@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C29H46O5/c1-16(2)8-7-9-18(26(33)34)24-20-14-22(31)25-27(4)12-11-21(30)17(3)19(27)10-13-28(25,5)29(20,6)15-23(24)32/h8,17,19-23,25,30-32H,7,9-15H2,1-6H3,(H,33,34)/b24-18+/t17-,19-,20-,21+,22+,23+,25-,27-,28-,29-/m0/s1
InChIKeyZYPQPWJLUKNCQX-KYZYRYDDSA-N
MW474.68 g/mol
LogP5.10
Rot. Bonds4

About (2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid

(2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid (PubChem CID 54607638) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is (2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid.

Molecular Properties

Compound Name(2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid
PubChem CID54607638
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name(2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid
SMILESCC(C)=CCC/C(C(=O)O)=C1\[C@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C29H46O5/c1-16(2)8-7-9-18(26(33)34)24-20-14-22(31)25-27(4)12-11-21(30)17(3)19(27)10-13-28(25,5)29(20,6)15-23(24)32/h8,17,19-23,25,30-32H,7,9-15H2,1-6H3,(H,33,34)/b24-18+/t17-,19-,20-,21+,22+,23+,25-,27-,28-,29-/m0/s1
InChIKeyZYPQPWJLUKNCQX-KYZYRYDDSA-N
XLogP5.10
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid?
The IUPAC name of (2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid (CID 54607638) is (2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid.
What is the SMILES notation for (2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid?
The canonical SMILES for (2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid is CC(C)=CCC/C(C(=O)O)=C1\[C@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C.
What is the InChIKey of (2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid?
The InChIKey is ZYPQPWJLUKNCQX-KYZYRYDDSA-N. The full InChI is InChI=1S/C29H46O5/c1-16(2)8-7-9-18(26(33)34)24-20-14-22(31)25-27(4)12-11-21(30)17(3)19(27)10-13-28(25,5)29(20,6)15-23(24)32/h8,17,19-23,25,30-32H,7,9-15H2,1-6H3,(H,33,34)/b24-18+/t17-,19-,20-,21+,22+,23+,25-,27-,28-,29-/m0/s1.
What are the key properties of (2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid?
(2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid has a molecular weight of 474.68 g/mol, XLogP of 5.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-methyl-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid is sourced from PubChem (CID 54607638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).