(1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione

C37H56O5 — CID 138966411

IUPAC(1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione
SMILESC[C@H](CCC1OC1(C)C)[C@]1(C)CC[C@@]2(C)CC[C@H]3C(C)(C)[C@H](OCc4ccccc4)CC[C@]3(C)[C@H](CC(=O)[C@H]1O)C2=O
InChIInChI=1S/C37H56O5/c1-24(14-15-30-34(4,5)42-30)36(7)21-20-35(6)18-16-28-33(2,3)29(41-23-25-12-10-9-11-13-25)17-19-37(28,8)26(31(35)39)22-27(38)32(36)40/h9-13,24,26,28-30,32,40H,14-23H2,1-8H3/t24-,26-,28+,29-,30?,32-,35-,36+,37-/m1/s1
InChIKeyOTUNTNWYDHDAFU-GPMJODRUSA-N
MW580.85 g/mol
LogP7.71
Rot. Bonds7

About (1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione

(1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione (PubChem CID 138966411) has the molecular formula C37H56O5 and a molecular weight of 580.85 g/mol. Its IUPAC name is (1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione.

Molecular Properties

Compound Name(1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione
PubChem CID138966411
Molecular FormulaC37H56O5
Molecular Weight580.85 g/mol
Exact Mass580.41
IUPAC Name(1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione
SMILESC[C@H](CCC1OC1(C)C)[C@]1(C)CC[C@@]2(C)CC[C@H]3C(C)(C)[C@H](OCc4ccccc4)CC[C@]3(C)[C@H](CC(=O)[C@H]1O)C2=O
InChIInChI=1S/C37H56O5/c1-24(14-15-30-34(4,5)42-30)36(7)21-20-35(6)18-16-28-33(2,3)29(41-23-25-12-10-9-11-13-25)17-19-37(28,8)26(31(35)39)22-27(38)32(36)40/h9-13,24,26,28-30,32,40H,14-23H2,1-8H3/t24-,26-,28+,29-,30?,32-,35-,36+,37-/m1/s1
InChIKeyOTUNTNWYDHDAFU-GPMJODRUSA-N
XLogP7.71
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione?
The IUPAC name of (1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione (CID 138966411) is (1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione.
What is the SMILES notation for (1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione?
The canonical SMILES for (1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione is C[C@H](CCC1OC1(C)C)[C@]1(C)CC[C@@]2(C)CC[C@H]3C(C)(C)[C@H](OCc4ccccc4)CC[C@]3(C)[C@H](CC(=O)[C@H]1O)C2=O.
What is the InChIKey of (1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione?
The InChIKey is OTUNTNWYDHDAFU-GPMJODRUSA-N. The full InChI is InChI=1S/C37H56O5/c1-24(14-15-30-34(4,5)42-30)36(7)21-20-35(6)18-16-28-33(2,3)29(41-23-25-12-10-9-11-13-25)17-19-37(28,8)26(31(35)39)22-27(38)32(36)40/h9-13,24,26,28-30,32,40H,14-23H2,1-8H3/t24-,26-,28+,29-,30?,32-,35-,36+,37-/m1/s1.
What are the key properties of (1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione?
(1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione has a molecular weight of 580.85 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,10R,13S,14S)-13-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-14-hydroxy-2,6,6,10,13-pentamethyl-5-phenylmethoxytricyclo[8.6.1.02,7]heptadecane-15,17-dione is sourced from PubChem (CID 138966411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).