3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C30H52O5 — CID 70698208

IUPAC3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESCC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]23C)O1
InChIInChI=1S/C30H52O5/c1-25(2,33)21-12-17-29(7)22(27(21,5)15-14-24(31)32)10-9-19-20(11-16-28(19,29)6)30(8)18-13-23(35-30)26(3,4)34/h19-23,33-34H,9-18H2,1-8H3,(H,31,32)/t19-,20+,21+,22-,23+,27+,28-,29-,30+/m1/s1
InChIKeyISCNJOCYZXMPDO-YUOZJKDKSA-N
MW492.74 g/mol
LogP6.20
Rot. Bonds6

About 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 70698208) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID70698208
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESCC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]23C)O1
InChIInChI=1S/C30H52O5/c1-25(2,33)21-12-17-29(7)22(27(21,5)15-14-24(31)32)10-9-19-20(11-16-28(19,29)6)30(8)18-13-23(35-30)26(3,4)34/h19-23,33-34H,9-18H2,1-8H3,(H,31,32)/t19-,20+,21+,22-,23+,27+,28-,29-,30+/m1/s1
InChIKeyISCNJOCYZXMPDO-YUOZJKDKSA-N
XLogP6.20
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid 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 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 70698208) is 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]23C)O1.
What is the InChIKey of 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is ISCNJOCYZXMPDO-YUOZJKDKSA-N. The full InChI is InChI=1S/C30H52O5/c1-25(2,33)21-12-17-29(7)22(27(21,5)15-14-24(31)32)10-9-19-20(11-16-28(19,29)6)30(8)18-13-23(35-30)26(3,4)34/h19-23,33-34H,9-18H2,1-8H3,(H,31,32)/t19-,20+,21+,22-,23+,27+,28-,29-,30+/m1/s1.
What are the key properties of 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 492.74 g/mol, XLogP of 6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 70698208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).