(3R,4R,5R,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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

C30H44O5 — CID 71458402

IUPAC(3R,4R,5R,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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
SMILESCO[C@@H]1C[C@@]2(CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)C=CC(C)(C)[C@@H]5CC[C@]43C)[C@H]2C=C(C)C)C(=O)O1
InChIInChI=1S/C30H44O5/c1-18(2)16-20-19-8-9-22-27(5)13-12-26(3,4)21(27)10-11-28(22,6)30(19,24(31)32)15-14-29(20)17-23(34-7)35-25(29)33/h12-13,16,19-23H,8-11,14-15,17H2,1-7H3,(H,31,32)/t19-,20-,21+,22-,23+,27+,28-,29-,30-/m1/s1
InChIKeyJMGZXHNRNKFZJQ-HSBMRLKVSA-N
MW484.68 g/mol
LogP6.38
Rot. Bonds3

About (3R,4R,5R,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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 71458402) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (3R,4R,5R,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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 CID71458402
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(3R,4R,5R,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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
SMILESCO[C@@H]1C[C@@]2(CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)C=CC(C)(C)[C@@H]5CC[C@]43C)[C@H]2C=C(C)C)C(=O)O1
InChIInChI=1S/C30H44O5/c1-18(2)16-20-19-8-9-22-27(5)13-12-26(3,4)21(27)10-11-28(22,6)30(19,24(31)32)15-14-29(20)17-23(34-7)35-25(29)33/h12-13,16,19-23H,8-11,14-15,17H2,1-7H3,(H,31,32)/t19-,20-,21+,22-,23+,27+,28-,29-,30-/m1/s1
InChIKeyJMGZXHNRNKFZJQ-HSBMRLKVSA-N
XLogP6.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4R,5R,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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 71458402) is (3R,4R,5R,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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 CO[C@@H]1C[C@@]2(CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)C=CC(C)(C)[C@@H]5CC[C@]43C)[C@H]2C=C(C)C)C(=O)O1.
What is the InChIKey of (3R,4R,5R,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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 JMGZXHNRNKFZJQ-HSBMRLKVSA-N. The full InChI is InChI=1S/C30H44O5/c1-18(2)16-20-19-8-9-22-27(5)13-12-26(3,4)21(27)10-11-28(22,6)30(19,24(31)32)15-14-29(20)17-23(34-7)35-25(29)33/h12-13,16,19-23H,8-11,14-15,17H2,1-7H3,(H,31,32)/t19-,20-,21+,22-,23+,27+,28-,29-,30-/m1/s1.
What are the key properties of (3R,4R,5R,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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 484.68 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,5'S,8R,9R,10S,13S,14S)-5'-methoxy-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 71458402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).