(5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

C30H46O5 — CID 101262424

IUPAC(5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC/C(=C/[C@H](O)C1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@@]3(C=O)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C30H46O5/c1-17(14-21(33)25-27(4,5)35-25)18-8-11-28(6)19(18)15-20(32)24-29(28,7)12-9-22-26(2,3)23(34)10-13-30(22,24)16-31/h14,16,18-22,24-25,32-33H,8-13,15H2,1-7H3/b17-14-/t18-,19-,20-,21+,22+,24+,25?,28-,29-,30-/m1/s1
InChIKeyVELIIAYHTAVWLG-ZDMKIKSVSA-N
MW486.69 g/mol
LogP4.88
Rot. Bonds4

About (5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

(5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 101262424) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID101262424
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC/C(=C/[C@H](O)C1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@@]3(C=O)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C30H46O5/c1-17(14-21(33)25-27(4,5)35-25)18-8-11-28(6)19(18)15-20(32)24-29(28,7)12-9-22-26(2,3)23(34)10-13-30(22,24)16-31/h14,16,18-22,24-25,32-33H,8-13,15H2,1-7H3/b17-14-/t18-,19-,20-,21+,22+,24+,25?,28-,29-,30-/m1/s1
InChIKeyVELIIAYHTAVWLG-ZDMKIKSVSA-N
XLogP4.88
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (CID 101262424) is (5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is C/C(=C/[C@H](O)C1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@@]3(C=O)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is VELIIAYHTAVWLG-ZDMKIKSVSA-N. The full InChI is InChI=1S/C30H46O5/c1-17(14-21(33)25-27(4,5)35-25)18-8-11-28(6)19(18)15-20(32)24-29(28,7)12-9-22-26(2,3)23(34)10-13-30(22,24)16-31/h14,16,18-22,24-25,32-33H,8-13,15H2,1-7H3/b17-14-/t18-,19-,20-,21+,22+,24+,25?,28-,29-,30-/m1/s1.
What are the key properties of (5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
(5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 486.69 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 101262424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).