3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid

C30H46O6 — CID 23238576

IUPAC3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid
SMILESC[C@@H]1C[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@@H](C(C)(C)O)[C@@]6(CCC(=O)O)C[C@@]56CC[C@]34C)O2)OC1=O
InChIInChI=1S/C30H46O6/c1-17-13-30(14-18(2)24(33)36-30)35-19-15-27(6)21-8-7-20(25(3,4)34)28(10-9-22(31)32)16-29(21,28)12-11-26(27,5)23(17)19/h17-21,23,34H,7-16H2,1-6H3,(H,31,32)/t17-,18-,19-,20+,21+,23+,26-,27+,28-,29+,30+/m1/s1
InChIKeyKDCAJGNJNMZYQO-QDHGOWRDSA-N
MW502.69 g/mol
LogP5.56
Rot. Bonds4

About 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid

3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid (PubChem CID 23238576) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid
PubChem CID23238576
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid
SMILESC[C@@H]1C[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@@H](C(C)(C)O)[C@@]6(CCC(=O)O)C[C@@]56CC[C@]34C)O2)OC1=O
InChIInChI=1S/C30H46O6/c1-17-13-30(14-18(2)24(33)36-30)35-19-15-27(6)21-8-7-20(25(3,4)34)28(10-9-22(31)32)16-29(21,28)12-11-26(27,5)23(17)19/h17-21,23,34H,7-16H2,1-6H3,(H,31,32)/t17-,18-,19-,20+,21+,23+,26-,27+,28-,29+,30+/m1/s1
InChIKeyKDCAJGNJNMZYQO-QDHGOWRDSA-N
XLogP5.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid?
The IUPAC name of 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid (CID 23238576) is 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid?
The canonical SMILES for 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid is C[C@@H]1C[C@]2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@@H](C(C)(C)O)[C@@]6(CCC(=O)O)C[C@@]56CC[C@]34C)O2)OC1=O.
What is the InChIKey of 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid?
The InChIKey is KDCAJGNJNMZYQO-QDHGOWRDSA-N. The full InChI is InChI=1S/C30H46O6/c1-17-13-30(14-18(2)24(33)36-30)35-19-15-27(6)21-8-7-20(25(3,4)34)28(10-9-22(31)32)16-29(21,28)12-11-26(27,5)23(17)19/h17-21,23,34H,7-16H2,1-6H3,(H,31,32)/t17-,18-,19-,20+,21+,23+,26-,27+,28-,29+,30+/m1/s1.
What are the key properties of 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid?
3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid has a molecular weight of 502.69 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid is sourced from PubChem (CID 23238576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).