(3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid

C29H42O5 — CID 71460246

IUPAC(3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid
SMILESCC(C)=C[C@@H]1[C@H]2CC[C@@H]3[C@@]4(C)C=CC(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C(=O)O)CC[C@@]12CC(O)OC2=O
InChIInChI=1S/C29H42O5/c1-17(2)15-19-18-7-8-21-26(5)12-11-25(3,4)20(26)9-10-27(21,6)29(18,23(31)32)14-13-28(19)16-22(30)34-24(28)33/h11-12,15,18-22,30H,7-10,13-14,16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22?,26+,27-,28-,29-/m1/s1
InChIKeyHSWHHIVUFILTFY-NKMSWGSJSA-N
MW470.65 g/mol
LogP5.73
Rot. Bonds2

About (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid

(3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid (PubChem CID 71460246) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid
PubChem CID71460246
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name(3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid
SMILESCC(C)=C[C@@H]1[C@H]2CC[C@@H]3[C@@]4(C)C=CC(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C(=O)O)CC[C@@]12CC(O)OC2=O
InChIInChI=1S/C29H42O5/c1-17(2)15-19-18-7-8-21-26(5)12-11-25(3,4)20(26)9-10-27(21,6)29(18,23(31)32)14-13-28(19)16-22(30)34-24(28)33/h11-12,15,18-22,30H,7-10,13-14,16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22?,26+,27-,28-,29-/m1/s1
InChIKeyHSWHHIVUFILTFY-NKMSWGSJSA-N
XLogP5.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid?
The IUPAC name of (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid (CID 71460246) is (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid.
What is the SMILES notation for (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid?
The canonical SMILES for (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid is CC(C)=C[C@@H]1[C@H]2CC[C@@H]3[C@@]4(C)C=CC(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C(=O)O)CC[C@@]12CC(O)OC2=O.
What is the InChIKey of (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid?
The InChIKey is HSWHHIVUFILTFY-NKMSWGSJSA-N. The full InChI is InChI=1S/C29H42O5/c1-17(2)15-19-18-7-8-21-26(5)12-11-25(3,4)20(26)9-10-27(21,6)29(18,23(31)32)14-13-28(19)16-22(30)34-24(28)33/h11-12,15,18-22,30H,7-10,13-14,16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22?,26+,27-,28-,29-/m1/s1.
What are the key properties of (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid?
(3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid has a molecular weight of 470.65 g/mol, XLogP of 5.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,8R,9R,10S,13S,14S)-5'-hydroxy-9,14,17,17-tetramethyl-4-(2-methylprop-1-enyl)-2'-oxospiro[1,2,4,5,6,7,8,11,12,13-decahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-10-carboxylic acid is sourced from PubChem (CID 71460246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).